N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C37H44F3N5O2S — CID 157247874

IUPACN-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4Cc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C37H44F3N5O2S/c1-5-27(6-2)45-33-14-11-25(17-31(33)41-34(45)19-30-8-7-15-48-30)35(46)42-32(16-23(3)4)36(47)44-22-28-18-29(44)21-43(28)20-24-9-12-26(13-10-24)37(38,39)40/h7-15,17,23,27-29,32H,5-6,16,18-22H2,1-4H3,(H,42,46)/t28?,29?,32-/m0/s1
InChIKeyAVZOWGJUMYQAPH-HSYSVOPXSA-N
MW679.85 g/mol
LogP7.70
Rot. Bonds12

About N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 157247874) has the molecular formula C37H44F3N5O2S and a molecular weight of 679.85 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID157247874
Molecular FormulaC37H44F3N5O2S
Molecular Weight679.85 g/mol
Exact Mass679.32
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4Cc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C37H44F3N5O2S/c1-5-27(6-2)45-33-14-11-25(17-31(33)41-34(45)19-30-8-7-15-48-30)35(46)42-32(16-23(3)4)36(47)44-22-28-18-29(44)21-43(28)20-24-9-12-26(13-10-24)37(38,39)40/h7-15,17,23,27-29,32H,5-6,16,18-22H2,1-4H3,(H,42,46)/t28?,29?,32-/m0/s1
InChIKeyAVZOWGJUMYQAPH-HSYSVOPXSA-N
XLogP7.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 157247874) is N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4Cc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is AVZOWGJUMYQAPH-HSYSVOPXSA-N. The full InChI is InChI=1S/C37H44F3N5O2S/c1-5-27(6-2)45-33-14-11-25(17-31(33)41-34(45)19-30-8-7-15-48-30)35(46)42-32(16-23(3)4)36(47)44-22-28-18-29(44)21-43(28)20-24-9-12-26(13-10-24)37(38,39)40/h7-15,17,23,27-29,32H,5-6,16,18-22H2,1-4H3,(H,42,46)/t28?,29?,32-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 679.85 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 157247874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).