tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate

C31H29ClF3N5O4 — CID 71532467

About tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate (PubChem CID 71532467) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate
• PubChem CID: 71532467
• Molecular Formula: C31H29ClF3N5O4
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.19
• IUPAC Name: tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate
• SMILES: Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C31H29ClF3N5O4/c1-16-22(32)10-7-11-23(16)38-28(42)20-12-18(36-27(41)19-8-5-6-9-21(19)31(33,34)35)13-24-25(20)39-26(37-24)17-14-40(15-17)29(43)44-30(2,3)4/h5-13,17H,14-15H2,1-4H3,(H,36,41)(H,37,39)(H,38,42)
• InChIKey: NCKZAXPLKFSSCR-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate (CID 71532467) is tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(C3CN(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate?

The InChIKey is NCKZAXPLKFSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-16-22(32)10-7-11-23(16)38-28(42)20-12-18(36-27(41)19-8-5-6-9-21(19)31(33,34)35)13-24-25(20)39-26(37-24)17-14-40(15-17)29(43)44-30(2,3)4/h5-13,17H,14-15H2,1-4H3,(H,36,41)(H,37,39)(H,38,42).

What are the key properties of tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate has a molecular weight of 628.05 g/mol, XLogP of 7.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(3-chloro-2-methylphenyl)carbamoyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).