(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid

C160H172F25N23O3 — CID 161098867

IUPAC(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(C)C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C.Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1F.O=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C22H26F3N3.C21H23F3N2.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H18F3N3O2.C19H20F3N3/c1-13(2)20-8-14(3)26-21(27-20)28-11-16-9-15(10-17(16)12-28)18-6-4-5-7-19(18)22(23,24)25;1-13-7-14(2)25-20(8-13)26-11-16-9-15(10-17(16)12-26)18-5-3-4-6-19(18)21(22,23)24;1-12-6-16(11-27)25-19(24-12)26-9-14-7-13(8-15(14)10-26)17-4-2-3-5-18(17)20(21,22)23;1-12-9-24-19(25-13(12)2)26-10-15-7-14(8-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-11-17(20)8-24-18(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(15)19(21,22)23;20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27;1-12-6-7-23-18(24-12)25-10-14-8-13(9-15(14)11-25)16-4-2-3-5-17(16)19(20,21)22/h4-8,13,15-17H,9-12H2,1-3H3;3-8,15-17H,9-12H2,1-2H3;2-6,13-15,27H,7-11H2,1H3;3-6,9,14-16H,7-8,10-11H2,1-2H3;3-7,14-16H,8-11H2,1-2H3;2-5,8,12-14H,6-7,9-10H2,1H3;1-4,7-8,11-13H,5-6,9-10H2,(H,26,27);2-7,13-15H,8-11H2,1H3/t2*15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;11?,12-,13+;13?,14-,15+
InChIKeyUIDVEHVJYWQXHG-SBMLNIEQSA-N
MW2940.24 g/mol
LogP37.15
Rot. Bonds19

About (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid

(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 161098867) has the molecular formula C160H172F25N23O3 and a molecular weight of 2940.24 g/mol. Its IUPAC name is (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
PubChem CID161098867
Molecular FormulaC160H172F25N23O3
Molecular Weight2940.24 g/mol
Exact Mass2938.36
IUPAC Name(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(C)C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C.Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1F.O=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIInChI=1S/C22H26F3N3.C21H23F3N2.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H18F3N3O2.C19H20F3N3/c1-13(2)20-8-14(3)26-21(27-20)28-11-16-9-15(10-17(16)12-28)18-6-4-5-7-19(18)22(23,24)25;1-13-7-14(2)25-20(8-13)26-11-16-9-15(10-17(16)12-26)18-5-3-4-6-19(18)21(22,23)24;1-12-6-16(11-27)25-19(24-12)26-9-14-7-13(8-15(14)10-26)17-4-2-3-5-18(17)20(21,22)23;1-12-9-24-19(25-13(12)2)26-10-15-7-14(8-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-11-17(20)8-24-18(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(15)19(21,22)23;20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27;1-12-6-7-23-18(24-12)25-10-14-8-13(9-15(14)11-25)16-4-2-3-5-17(16)19(20,21)22/h4-8,13,15-17H,9-12H2,1-3H3;3-8,15-17H,9-12H2,1-2H3;2-6,13-15,27H,7-11H2,1H3;3-6,9,14-16H,7-8,10-11H2,1-2H3;3-7,14-16H,8-11H2,1-2H3;2-5,8,12-14H,6-7,9-10H2,1H3;1-4,7-8,11-13H,5-6,9-10H2,(H,26,27);2-7,13-15H,8-11H2,1H3/t2*15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;11?,12-,13+;13?,14-,15+
InChIKeyUIDVEHVJYWQXHG-SBMLNIEQSA-N
XLogP37.15
TPSA276.80 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002940.24
LogP ≤ 537.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid (CID 161098867) is (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid is Cc1cc(C(C)C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C.Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1F.O=C(O)c1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1.
What is the InChIKey of (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid?
The InChIKey is UIDVEHVJYWQXHG-SBMLNIEQSA-N. The full InChI is InChI=1S/C22H26F3N3.C21H23F3N2.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H18F3N3O2.C19H20F3N3/c1-13(2)20-8-14(3)26-21(27-20)28-11-16-9-15(10-17(16)12-28)18-6-4-5-7-19(18)22(23,24)25;1-13-7-14(2)25-20(8-13)26-11-16-9-15(10-17(16)12-26)18-5-3-4-6-19(18)21(22,23)24;1-12-6-16(11-27)25-19(24-12)26-9-14-7-13(8-15(14)10-26)17-4-2-3-5-18(17)20(21,22)23;1-12-9-24-19(25-13(12)2)26-10-15-7-14(8-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;1-11-17(20)8-24-18(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(15)19(21,22)23;20-19(21,22)16-4-2-1-3-15(16)11-5-12-9-25(10-13(12)6-11)18-23-7-14(8-24-18)17(26)27;1-12-6-7-23-18(24-12)25-10-14-8-13(9-15(14)11-25)16-4-2-3-5-17(16)19(20,21)22/h4-8,13,15-17H,9-12H2,1-3H3;3-8,15-17H,9-12H2,1-2H3;2-6,13-15,27H,7-11H2,1H3;3-6,9,14-16H,7-8,10-11H2,1-2H3;3-7,14-16H,8-11H2,1-2H3;2-5,8,12-14H,6-7,9-10H2,1H3;1-4,7-8,11-13H,5-6,9-10H2,(H,26,27);2-7,13-15H,8-11H2,1H3/t2*15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;11?,12-,13+;13?,14-,15+.
What are the key properties of (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid?
(3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 2940.24 g/mol, XLogP of 37.15, 19 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4,5-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;(3aR,6aS)-2-(4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-4-yl]methanol;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 161098867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).