tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate

C25H27ClF3N3O4 — CID 70016402

About tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 70016402) has the molecular formula C25H27ClF3N3O4 and a molecular weight of 525.96 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70016402
• Molecular Formula: C25H27ClF3N3O4
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.16
• IUPAC Name: tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2c(=O)n([C@H]3CCN(C(=O)OC(C)(C)C)C3)c3ccc(C(F)(F)F)cc32)cc1Cl
• InChI: InChI=1S/C25H27ClF3N3O4/c1-24(2,3)36-23(34)30-10-9-17(14-30)32-19-7-6-16(25(27,28)29)12-20(19)31(22(32)33)13-15-5-8-21(35-4)18(26)11-15/h5-8,11-12,17H,9-10,13-14H2,1-4H3/t17-/m0/s1
• InChIKey: USMVLBUMYMWWRV-KRWDZBQOSA-N
• XLogP: 5.71
• TPSA: 65.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate (CID 70016402) is tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate is COc1ccc(Cn2c(=O)n([C@H]3CCN(C(=O)OC(C)(C)C)C3)c3ccc(C(F)(F)F)cc32)cc1Cl.

What is the InChIKey of tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is USMVLBUMYMWWRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClF3N3O4/c1-24(2,3)36-23(34)30-10-9-17(14-30)32-19-7-6-16(25(27,28)29)12-20(19)31(22(32)33)13-15-5-8-21(35-4)18(26)11-15/h5-8,11-12,17H,9-10,13-14H2,1-4H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 525.96 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70016402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).