(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C31H33FN4O3 — CID 142030626

IUPAC(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESNC(=O)C(NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CO)nc3ccccc32)cc1)C1=CC=C(F)CC=C1
InChIInChI=1S/C31H33FN4O3/c32-23-7-5-6-22(16-17-23)29(30(33)38)35-31(39)25-9-2-1-8-24(25)21-14-12-20(13-15-21)18-36-27-11-4-3-10-26(27)34-28(36)19-37/h3-6,10-17,24-25,29,37H,1-2,7-9,18-19H2,(H2,33,38)(H,35,39)/t24?,25-,29?/m1/s1
InChIKeyNQYIBMFXHMUCAK-FSJIBACVSA-N
MW528.63 g/mol
LogP4.56
Rot. Bonds8

About (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142030626) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID142030626
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESNC(=O)C(NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CO)nc3ccccc32)cc1)C1=CC=C(F)CC=C1
InChIInChI=1S/C31H33FN4O3/c32-23-7-5-6-22(16-17-23)29(30(33)38)35-31(39)25-9-2-1-8-24(25)21-14-12-20(13-15-21)18-36-27-11-4-3-10-26(27)34-28(36)19-37/h3-6,10-17,24-25,29,37H,1-2,7-9,18-19H2,(H2,33,38)(H,35,39)/t24?,25-,29?/m1/s1
InChIKeyNQYIBMFXHMUCAK-FSJIBACVSA-N
XLogP4.56
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030633
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030641
(1R)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030627
2-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]cyclopentane-1-carboxylic acid
CID 15284923
trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 58582368
N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 16968441
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate
CID 20600902
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10143102
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10279296
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 20600941
N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 20600938

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 142030626) is (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is NC(=O)C(NC(=O)[C@@H]1CCCCC1c1ccc(Cn2c(CO)nc3ccccc32)cc1)C1=CC=C(F)CC=C1.
What is the InChIKey of (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is NQYIBMFXHMUCAK-FSJIBACVSA-N. The full InChI is InChI=1S/C31H33FN4O3/c32-23-7-5-6-22(16-17-23)29(30(33)38)35-31(39)25-9-2-1-8-24(25)21-14-12-20(13-15-21)18-36-27-11-4-3-10-26(27)34-28(36)19-37/h3-6,10-17,24-25,29,37H,1-2,7-9,18-19H2,(H2,33,38)(H,35,39)/t24?,25-,29?/m1/s1.
What are the key properties of (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
(1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2-amino-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).