(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid

C19H21N3O3 — CID 167922413

IUPAC(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)[C@H]1C=C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3/c23-18(13-7-8-14(13)19(24)25)20-12-6-9-15-16(10-12)22-17(21-15)11-4-2-1-3-5-11/h6-11,13-14H,1-5H2,(H,20,23)(H,21,22)(H,24,25)/t13-,14+/m0/s1
InChIKeyKNFSIFNLRDTYOL-UONOGXRCSA-N
MW339.40 g/mol
LogP3.44
Rot. Bonds4

About (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid

(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 167922413) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID167922413
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)[C@H]1C=C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3/c23-18(13-7-8-14(13)19(24)25)20-12-6-9-15-16(10-12)22-17(21-15)11-4-2-1-3-5-11/h6-11,13-14H,1-5H2,(H,20,23)(H,21,22)(H,24,25)/t13-,14+/m0/s1
InChIKeyKNFSIFNLRDTYOL-UONOGXRCSA-N
XLogP3.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-cyclopentyl-3H-benzimidazol-5-yl)pyridine-2-carboxamide
CID 110793292
N-(2-cyclobutyl-3H-benzimidazol-5-yl)piperidine-3-carboxamide
CID 119871952
N-(2-cyclopentyl-3H-benzimidazol-5-yl)butanamide
CID 110779431
N-(2-cyclopentyl-3H-benzimidazol-5-yl)pyridine-3-carboxamide;hydrochloride
CID 110779436
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
N-(2-chloro-3H-benzimidazol-5-yl)cyclohexanecarboxamide
CID 84581323
N-(2-cyclobutyl-3H-benzimidazol-5-yl)furan-3-carboxamide
CID 52827537
N-(2-cyclohexyl-3H-benzimidazol-5-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 155949532
6-chloro-N-(2-cyclobutyl-3H-benzimidazol-5-yl)pyridine-3-carboxamide
CID 60613227
N-(2-cyclohexyl-3H-benzimidazol-5-yl)-4-(difluoromethoxy)benzamide
CID 118096524
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
N-(2-cyclohexyl-3H-benzimidazol-5-yl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 118096469

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid (CID 167922413) is (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid is O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)[C@H]1C=C[C@H]1C(=O)O.
What is the InChIKey of (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is KNFSIFNLRDTYOL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(13-7-8-14(13)19(24)25)20-12-6-9-15-16(10-12)22-17(21-15)11-4-2-1-3-5-11/h6-11,13-14H,1-5H2,(H,20,23)(H,21,22)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid?
(1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[(2-cyclohexyl-3H-benzimidazol-5-yl)carbamoyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 167922413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).