(Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C69H95ClF3N3O6 — CID 91581622

About (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 91581622) has the molecular formula C69H95ClF3N3O6 and a molecular weight of 1154.98 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
• PubChem CID: 91581622
• Molecular Formula: C69H95ClF3N3O6
• Molecular Weight: 1154.98 g/mol
• Exact Mass: 1153.69
• IUPAC Name: (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
• SMILES: Cc1cc(C)c(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(C)c1.Cc1ccc(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(C(F)(F)F)c1.Cc1ccc(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(Cl)c1
• InChI: InChI=1S/C24H35NO2.C23H30F3NO2.C22H30ClNO2/c1-16-11-17(2)22(18(3)12-16)14-25-15-23-20-10-9-19(13-20)21(23)7-5-4-6-8-24(26)27;1-15-7-8-18(21(11-15)23(24,25)26)13-27-14-20-17-10-9-16(12-17)19(20)5-3-2-4-6-22(28)29;1-15-7-8-18(21(23)11-15)13-24-14-20-17-10-9-16(12-17)19(20)5-3-2-4-6-22(25)26/h5,7,11-12,19-21,23,25H,4,6,8-10,13-15H2,1-3H3,(H,26,27);3,5,7-8,11,16-17,19-20,27H,2,4,6,9-10,12-14H2,1H3,(H,28,29);3,5,7-8,11,16-17,19-20,24H,2,4,6,9-10,12-14H2,1H3,(H,25,26)/b7-5-;2*5-3-/t19-,20+,21+,23+;2*16-,17+,19+,20+/m111/s1
• InChIKey: FFHWSFADLBLTBS-RLDQCIMVSA-N
• XLogP: 15.96
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.98
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?

The IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 91581622) is (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

What is the SMILES notation for (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?

The canonical SMILES for (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is Cc1cc(C)c(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(C)c1.Cc1ccc(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(C(F)(F)F)c1.Cc1ccc(CNC[C@H]2[C@H]3CC[C@H](C3)[C@@H]2/C=C\CCCC(=O)O)c(Cl)c1.

What is the InChIKey of (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?

The InChIKey is FFHWSFADLBLTBS-RLDQCIMVSA-N. The full InChI is InChI=1S/C24H35NO2.C23H30F3NO2.C22H30ClNO2/c1-16-11-17(2)22(18(3)12-16)14-25-15-23-20-10-9-19(13-20)21(23)7-5-4-6-8-24(26)27;1-15-7-8-18(21(11-15)23(24,25)26)13-27-14-20-17-10-9-16(12-17)19(20)5-3-2-4-6-22(28)29;1-15-7-8-18(21(23)11-15)13-24-14-20-17-10-9-16(12-17)19(20)5-3-2-4-6-22(25)26/h5,7,11-12,19-21,23,25H,4,6,8-10,13-15H2,1-3H3,(H,26,27);3,5,7-8,11,16-17,19-20,27H,2,4,6,9-10,12-14H2,1H3,(H,28,29);3,5,7-8,11,16-17,19-20,24H,2,4,6,9-10,12-14H2,1H3,(H,25,26)/b7-5-;2*5-3-/t19-,20+,21+,23+;2*16-,17+,19+,20+/m111/s1.

What are the key properties of (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?

(Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 1154.98 g/mol, XLogP of 15.96, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6-[(1R,2R,3S,4S)-3-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[[4-methyl-2-(trifluoromethyl)phenyl]methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid;(Z)-6-[(1R,2R,3S,4S)-3-[[(2,4,6-trimethylphenyl)methylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 91581622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).