trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C30H31FN4O3 — CID 54437482

IUPACtrans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C30H31FN4O3/c31-22-13-15-23(16-14-22)33-29(37)17-32-30(38)25-6-2-1-5-24(25)21-11-9-20(10-12-21)18-35-27-8-4-3-7-26(27)34-28(35)19-36/h3-4,7-16,24-25,36H,1-2,5-6,17-19H2,(H,32,38)(H,33,37)/t24-,25+/m0/s1
InChIKeyWLTDXBQGBKVGIE-LOSJGSFVSA-N
MW514.60 g/mol
LogP4.74
Rot. Bonds8

About trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 54437482) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID54437482
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Nametrans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C30H31FN4O3/c31-22-13-15-23(16-14-22)33-29(37)17-32-30(38)25-6-2-1-5-24(25)21-11-9-20(10-12-21)18-35-27-8-4-3-7-26(27)34-28(35)19-36/h3-4,7-16,24-25,36H,1-2,5-6,17-19H2,(H,32,38)(H,33,37)/t24-,25+/m0/s1
InChIKeyWLTDXBQGBKVGIE-LOSJGSFVSA-N
XLogP4.74
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 54437482) is trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is O=C(CNC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)Nc1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is WLTDXBQGBKVGIE-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H31FN4O3/c31-22-13-15-23(16-14-22)33-29(37)17-32-30(38)25-6-2-1-5-24(25)21-11-9-20(10-12-21)18-35-27-8-4-3-7-26(27)34-28(35)19-36/h3-4,7-16,24-25,36H,1-2,5-6,17-19H2,(H,32,38)(H,33,37)/t24-,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54437482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).