(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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

C139H152F19N21O3 — CID 160652413

IUPAC(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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
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)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccccc1C1C[C@@H]2CN(c3ncc(C(=O)O)cn3)C[C@@H]2C1.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
InChIInChI=1S/C22H26F3N3.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H20F3N3.C19H21N3O2/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;1-12-6-16(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;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;1-12-4-2-3-5-17(12)13-6-14-10-22(11-15(14)7-13)19-20-8-16(9-21-19)18(23)24/h4-8,13,15-17H,9-12H2,1-3H3;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;2-7,13-15H,8-11H2,1H3;2-5,8-9,13-15H,6-7,10-11H2,1H3,(H,23,24)/t15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;2*13?,14-,15+
InChIKeyRKPHATMGEJUKDX-HCRSTIIPSA-N
MW2525.85 g/mol
LogP31.09
Rot. Bonds17

About (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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

(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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 (PubChem CID 160652413) has the molecular formula C139H152F19N21O3 and a molecular weight of 2525.85 g/mol. Its IUPAC name is (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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.

Molecular Properties

Compound Name(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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
PubChem CID160652413
Molecular FormulaC139H152F19N21O3
Molecular Weight2525.85 g/mol
Exact Mass2524.21
IUPAC Name(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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
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)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccccc1C1C[C@@H]2CN(c3ncc(C(=O)O)cn3)C[C@@H]2C1.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
InChIInChI=1S/C22H26F3N3.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H20F3N3.C19H21N3O2/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;1-12-6-16(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;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;1-12-4-2-3-5-17(12)13-6-14-10-22(11-15(14)7-13)19-20-8-16(9-21-19)18(23)24/h4-8,13,15-17H,9-12H2,1-3H3;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;2-7,13-15H,8-11H2,1H3;2-5,8-9,13-15H,6-7,10-11H2,1H3,(H,23,24)/t15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;2*13?,14-,15+
InChIKeyRKPHATMGEJUKDX-HCRSTIIPSA-N
XLogP31.09
TPSA260.67 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002525.85
LogP ≤ 531.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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

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Related Compounds

(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-(4,6-dimethylpyrimidin-2-yl)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;4-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid;2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 159305921
CID 160418452
CID 160418452
bis((3aR,6aS)-2-(4,6-dimethyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid;(3aR,6aS)-2-(3-methyl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-methylbenzoic acid;2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5,6-dimethylpyrimidine-4-carboxylic acid
CID 160582114
CID 161098867
CID 161098867

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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?
The IUPAC name of (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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 (CID 160652413) is (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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.
What is the SMILES notation for (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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?
The canonical SMILES for (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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 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)n1.Cc1cc(CO)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1ccccc1C1C[C@@H]2CN(c3ncc(C(=O)O)cn3)C[C@@H]2C1.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.
What is the InChIKey of (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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?
The InChIKey is RKPHATMGEJUKDX-HCRSTIIPSA-N. The full InChI is InChI=1S/C22H26F3N3.C20H22F3N3O.2C20H22F3N3.C19H19F4N3.C19H20F3N3.C19H21N3O2/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;1-12-6-16(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;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;1-12-4-2-3-5-17(12)13-6-14-10-22(11-15(14)7-13)19-20-8-16(9-21-19)18(23)24/h4-8,13,15-17H,9-12H2,1-3H3;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;2-7,13-15H,8-11H2,1H3;2-5,8-9,13-15H,6-7,10-11H2,1H3,(H,23,24)/t15?,16-,17+;13?,14-,15+;2*14?,15-,16+;12?,13-,14+;2*13?,14-,15+.
What are the key properties of (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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?
(3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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 has a molecular weight of 2525.85 g/mol, XLogP of 31.09, 17 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-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;(3aS,6aR)-2-(5-fluoro-4-methylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aS,6aR)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-5-carboxylic acid;(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 is sourced from PubChem (CID 160652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).