(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide

C28H27F3N4O2 — CID 71595605

IUPAC(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide
SMILESCc1cc2nc(C(F)(F)F)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccccc3)c2cc1C
InChIInChI=1S/C28H27F3N4O2/c1-18-14-22-24(15-19(18)2)35(27(33-22)28(29,30)31)17-25(36)32-23(16-20-10-6-4-7-11-20)26(37)34(3)21-12-8-5-9-13-21/h4-15,23H,16-17H2,1-3H3,(H,32,36)/t23-/m0/s1
InChIKeyVSEHLMLHWBOEBM-QHCPKHFHSA-N
MW508.54 g/mol
LogP5.06
Rot. Bonds7

About (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide

(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide (PubChem CID 71595605) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide
PubChem CID71595605
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide
SMILESCc1cc2nc(C(F)(F)F)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccccc3)c2cc1C
InChIInChI=1S/C28H27F3N4O2/c1-18-14-22-24(15-19(18)2)35(27(33-22)28(29,30)31)17-25(36)32-23(16-20-10-6-4-7-11-20)26(37)34(3)21-12-8-5-9-13-21/h4-15,23H,16-17H2,1-3H3,(H,32,36)/t23-/m0/s1
InChIKeyVSEHLMLHWBOEBM-QHCPKHFHSA-N
XLogP5.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide?
The IUPAC name of (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide (CID 71595605) is (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide is Cc1cc2nc(C(F)(F)F)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccccc3)c2cc1C.
What is the InChIKey of (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide?
The InChIKey is VSEHLMLHWBOEBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-18-14-22-24(15-19(18)2)35(27(33-22)28(29,30)31)17-25(36)32-23(16-20-10-6-4-7-11-20)26(37)34(3)21-12-8-5-9-13-21/h4-15,23H,16-17H2,1-3H3,(H,32,36)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide?
(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide has a molecular weight of 508.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenylpropanamide is sourced from PubChem (CID 71595605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).