N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide

C25H29FN4O3 — CID 42170685

IUPACN-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NC2CCCCCC2)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-33-15-23(31)28-20-12-21(25(32)29-19-6-4-2-3-5-7-19)24-22(13-20)27-16-30(24)14-17-8-10-18(26)11-9-17/h8-13,16,19H,2-7,14-15H2,1H3,(H,28,31)(H,29,32)
InChIKeyLJLKYRNTBVKYFL-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.26
Rot. Bonds7

About N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide

N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide (PubChem CID 42170685) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
PubChem CID42170685
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)NC2CCCCCC2)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-33-15-23(31)28-20-12-21(25(32)29-19-6-4-2-3-5-7-19)24-22(13-20)27-16-30(24)14-17-8-10-18(26)11-9-17/h8-13,16,19H,2-7,14-15H2,1H3,(H,28,31)(H,29,32)
InChIKeyLJLKYRNTBVKYFL-UHFFFAOYSA-N
XLogP4.26
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carbonyl]piperidine-3-carboxylate
CID 45216934
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-propan-2-ylbenzimidazole-4-carboxamide
CID 45186224
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-N-propylbenzimidazole-4-carboxamide
CID 42437199
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
CID 42432065
N-benzyl-N-ethyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide
CID 42171566
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-[(2-methoxyacetyl)amino]-3-(2-phenylethyl)benzimidazole-4-carboxamide
CID 26276093
N-cyclopentyl-4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 39083981
N-[1-(2-methoxyethyl)-7-[(2S)-2-methylpiperidine-1-carbonyl]benzimidazol-5-yl]cyclohexanecarboxamide
CID 42485139
2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54832968
N-cyclohexyl-4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxamide
CID 146206489
N-[1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-2-methoxyacetamide
CID 6488633
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54833298

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The IUPAC name of N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide (CID 42170685) is N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The canonical SMILES for N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide is COCC(=O)Nc1cc(C(=O)NC2CCCCCC2)c2c(c1)ncn2Cc1ccc(F)cc1.
What is the InChIKey of N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
The InChIKey is LJLKYRNTBVKYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-33-15-23(31)28-20-12-21(25(32)29-19-6-4-2-3-5-7-19)24-22(13-20)27-16-30(24)14-17-8-10-18(26)11-9-17/h8-13,16,19H,2-7,14-15H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide?
N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]benzimidazole-4-carboxamide is sourced from PubChem (CID 42170685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).