phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate

C26H25F3N4O5 — CID 137157197

IUPACphenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate
SMILESCOc1ccc2c(nc3n2C(NC(=O)CCC2CCCC2)(C(F)(F)F)C(=O)N3)c1C(=O)Oc1ccccc1
InChIInChI=1S/C26H25F3N4O5/c1-37-18-13-12-17-21(20(18)22(35)38-16-9-3-2-4-10-16)30-24-31-23(36)25(33(17)24,26(27,28)29)32-19(34)14-11-15-7-5-6-8-15/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,32,34)(H,30,31,36)
InChIKeyPZADXYXWJMIIEC-UHFFFAOYSA-N
MW530.50 g/mol
LogP4.52
Rot. Bonds7

About phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate

phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate (PubChem CID 137157197) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate
PubChem CID137157197
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC Namephenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate
SMILESCOc1ccc2c(nc3n2C(NC(=O)CCC2CCCC2)(C(F)(F)F)C(=O)N3)c1C(=O)Oc1ccccc1
InChIInChI=1S/C26H25F3N4O5/c1-37-18-13-12-17-21(20(18)22(35)38-16-9-3-2-4-10-16)30-24-31-23(36)25(33(17)24,26(27,28)29)32-19(34)14-11-15-7-5-6-8-15/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,32,34)(H,30,31,36)
InChIKeyPZADXYXWJMIIEC-UHFFFAOYSA-N
XLogP4.52
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-acetyl-6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3-cyclopentylpropanamide
CID 136961043
N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3-cyclopentylpropanamide
CID 136960842
N-(4-cyclopentylbut-1-en-2-yl)-5-fluoro-6-(4-methoxyphenyl)-2-methylidene-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-amine
CID 130244722
2-cyclohexyl-N-[6,7-difluoro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 136961012
3-cyclohexyl-N-[5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]propanamide
CID 4257394
N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide
CID 136960912
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-cyclohexylpropanamide
CID 2023554
3-cyclopentyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 78779689
methyl (4S)-1-cyclohexyl-4-(3-cyclohexylpropanoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 42579087
3-cyclopentyl-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 78771407
3-cyclohexyl-N-[2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]propanamide
CID 3721563
3-cyclopentyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)propanamide
CID 50793159

Frequently Asked Questions

What is the IUPAC name of phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate?
The IUPAC name of phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate (CID 137157197) is phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate.
What is the SMILES notation for phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate?
The canonical SMILES for phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate is COc1ccc2c(nc3n2C(NC(=O)CCC2CCCC2)(C(F)(F)F)C(=O)N3)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate?
The InChIKey is PZADXYXWJMIIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-37-18-13-12-17-21(20(18)22(35)38-16-9-3-2-4-10-16)30-24-31-23(36)25(33(17)24,26(27,28)29)32-19(34)14-11-15-7-5-6-8-15/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,32,34)(H,30,31,36).
What are the key properties of phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate?
phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(3-cyclopentylpropanoylamino)-6-methoxy-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazole-5-carboxylate is sourced from PubChem (CID 137157197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).