(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate

C26H30ClN3O3 — CID 175290066

IUPAC(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC1(C(N)=O)CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C26H30ClN3O3/c1-17(2)16-22(24(31)33-26(25(28)32)14-6-3-7-15-26)30-21-9-5-4-8-20(21)29-23(30)18-10-12-19(27)13-11-18/h4-5,8-13,17,22H,3,6-7,14-16H2,1-2H3,(H2,28,32)/t22-/m0/s1
InChIKeyIJVIETRIXIHLKF-QFIPXVFZSA-N
MW468.00 g/mol
LogP5.68
Rot. Bonds7

About (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate

(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate (PubChem CID 175290066) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate
PubChem CID175290066
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC1(C(N)=O)CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C26H30ClN3O3/c1-17(2)16-22(24(31)33-26(25(28)32)14-6-3-7-15-26)30-21-9-5-4-8-20(21)29-23(30)18-10-12-19(27)13-11-18/h4-5,8-13,17,22H,3,6-7,14-16H2,1-2H3,(H2,28,32)/t22-/m0/s1
InChIKeyIJVIETRIXIHLKF-QFIPXVFZSA-N
XLogP5.68
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
CID 90785787
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoic acid
CID 142760440
(1-carbamoylcyclohexyl) 2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-5-phenylpentanoate
CID 175290023
2-[2-(1H-indol-6-yl)benzimidazol-1-yl]-4-methylpentanoic acid
CID 142760442
2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68694608
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
CID 123439643
N-benzyl-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-cyclopentyl-N-phenylacetamide
CID 69082634
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
benzyl 2-[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]propanoate
CID 23937732
2-[2-(4-hydroxyphenyl)benzimidazol-1-yl]-4-phenyl-N-propan-2-ylbutanamide
CID 135844964
(1-carbamoylcyclohexyl) 4,5-bis(4-chlorophenyl)-1,3-thiazole-2-carboxylate
CID 91307148

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate?
The IUPAC name of (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate (CID 175290066) is (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate.
What is the SMILES notation for (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate?
The canonical SMILES for (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)OC1(C(N)=O)CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate?
The InChIKey is IJVIETRIXIHLKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-17(2)16-22(24(31)33-26(25(28)32)14-6-3-7-15-26)30-21-9-5-4-8-20(21)29-23(30)18-10-12-19(27)13-11-18/h4-5,8-13,17,22H,3,6-7,14-16H2,1-2H3,(H2,28,32)/t22-/m0/s1.
What are the key properties of (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate?
(1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate has a molecular weight of 468.00 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoate is sourced from PubChem (CID 175290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).