(2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid

C28H32ClF3N4O4 — CID 118318356

About (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid

(2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid (PubChem CID 118318356) has the molecular formula C28H32ClF3N4O4 and a molecular weight of 581.04 g/mol. Its IUPAC name is (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid
• PubChem CID: 118318356
• Molecular Formula: C28H32ClF3N4O4
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.21
• IUPAC Name: (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)[C@@H](C)C(=O)O)c(Cl)cc32)CC(C)(C)C1
• InChI: InChI=1S/C28H32ClF3N4O4/c1-15-10-18(14-27(3,4)13-15)36-23-12-21(29)20(24(37)35(5)16(2)25(38)39)11-22(23)34-26(36)33-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,15-16,18H,10,13-14H2,1-5H3,(H,33,34)(H,38,39)/t15-,16-,18+/m0/s1
• InChIKey: ZWEALZUVNDGNHL-XYJFISCASA-N
• XLogP: 7.26
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid?

The IUPAC name of (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid (CID 118318356) is (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)N(C)[C@@H](C)C(=O)O)c(Cl)cc32)CC(C)(C)C1.

What is the InChIKey of (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid?

The InChIKey is ZWEALZUVNDGNHL-XYJFISCASA-N. The full InChI is InChI=1S/C28H32ClF3N4O4/c1-15-10-18(14-27(3,4)13-15)36-23-12-21(29)20(24(37)35(5)16(2)25(38)39)11-22(23)34-26(36)33-17-6-8-19(9-7-17)40-28(30,31)32/h6-9,11-12,15-16,18H,10,13-14H2,1-5H3,(H,33,34)(H,38,39)/t15-,16-,18+/m0/s1.

What are the key properties of (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid?

(2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid has a molecular weight of 581.04 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-chloro-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 118318356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).