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

C126H131F19N14O7 — CID 160582114

About 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

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 (PubChem CID 160582114) has the molecular formula C126H131F19N14O7 and a molecular weight of 2314.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160582114
• Molecular Formula: C126H131F19N14O7
• Molecular Weight: 2314.49 g/mol
• Exact Mass: 2313.00
• IUPAC Name: 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
• SMILES: Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cc(F)ccc4C(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)c1.Cc1ccc(C(=O)O)c(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c1.Cc1cccnc1N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C(=O)O)c1C
• InChI: InChI=1S/C23H23F3N2O3.C21H22F3N3O2.2C21H23F3N2.C20H19F4N3O2.C20H21F3N2/c1-13-6-7-18(21(29)30)20(8-13)27-22(31)28-11-15-9-14(10-16(15)12-28)17-4-2-3-5-19(17)23(24,25)26;1-11-12(2)25-20(26-18(11)19(28)29)27-9-14-7-13(8-15(14)10-27)16-5-3-4-6-17(16)21(22,23)24;2*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;1-10-4-17(18(28)29)26-19(25-10)27-8-12-5-11(6-13(12)9-27)15-7-14(21)2-3-16(15)20(22,23)24;1-13-5-4-8-24-19(13)25-11-15-9-14(10-16(15)12-25)17-6-2-3-7-18(17)20(21,22)23/h2-8,14-16H,9-12H2,1H3,(H,27,31)(H,29,30);3-6,13-15H,7-10H2,1-2H3,(H,28,29);2*3-8,15-17H,9-12H2,1-2H3;2-4,7,11-13H,5-6,8-9H2,1H3,(H,28,29);2-8,14-16H,9-12H2,1H3/t14?,15-,16+;13?,14-,15+;2*15?,16-,17+;11?,12-,13+;14?,15-,16+
• InChIKey: RBXNHOLNYRVXMB-DYJIKNATSA-N
• XLogP: 29.81
• TPSA: 250.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.49
LogP ≤ 5	29.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4cc(F)ccc4C(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)c1.Cc1ccc(C(=O)O)c(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c1.Cc1cccnc1N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C(=O)O)c1C.

What is the InChIKey of 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?

The InChIKey is RBXNHOLNYRVXMB-DYJIKNATSA-N. The full InChI is InChI=1S/C23H23F3N2O3.C21H22F3N3O2.2C21H23F3N2.C20H19F4N3O2.C20H21F3N2/c1-13-6-7-18(21(29)30)20(8-13)27-22(31)28-11-15-9-14(10-16(15)12-28)17-4-2-3-5-19(17)23(24,25)26;1-11-12(2)25-20(26-18(11)19(28)29)27-9-14-7-13(8-15(14)10-27)16-5-3-4-6-17(16)21(22,23)24;2*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;1-10-4-17(18(28)29)26-19(25-10)27-8-12-5-11(6-13(12)9-27)15-7-14(21)2-3-16(15)20(22,23)24;1-13-5-4-8-24-19(13)25-11-15-9-14(10-16(15)12-25)17-6-2-3-7-18(17)20(21,22)23/h2-8,14-16H,9-12H2,1H3,(H,27,31)(H,29,30);3-6,13-15H,7-10H2,1-2H3,(H,28,29);2*3-8,15-17H,9-12H2,1-2H3;2-4,7,11-13H,5-6,8-9H2,1H3,(H,28,29);2-8,14-16H,9-12H2,1H3/t14?,15-,16+;13?,14-,15+;2*15?,16-,17+;11?,12-,13+;14?,15-,16+.

What are the key properties of 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?

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 has a molecular weight of 2314.49 g/mol, XLogP of 29.81, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160582114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).