N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide

C27H27FN4O2 — CID 143868988

IUPACN-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2ccc3nc(C)n(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C27H27FN4O2/c1-4-31(5-2)27(34)20-8-6-19(7-9-20)17-29-26(33)21-10-15-24-25(16-21)32(18(3)30-24)23-13-11-22(28)12-14-23/h6-16H,4-5,17H2,1-3H3,(H,29,33)
InChIKeyASKJNRVGAZOIEU-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.89
Rot. Bonds7

About N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide

N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 143868988) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID143868988
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2ccc3nc(C)n(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C27H27FN4O2/c1-4-31(5-2)27(34)20-8-6-19(7-9-20)17-29-26(33)21-10-15-24-25(16-21)32(18(3)30-24)23-13-11-22(28)12-14-23/h6-16H,4-5,17H2,1-3H3,(H,29,33)
InChIKeyASKJNRVGAZOIEU-UHFFFAOYSA-N
XLogP4.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 70964039
[6-[[4-(diethylcarbamoyl)phenyl]carbamoyl]-1-(4-fluorophenyl)benzimidazol-2-yl]methyl acetate
CID 143868854
N-[(4-fluorophenyl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4253499
N-ethyl-4-(5-fluoro-2-methylbenzimidazol-1-yl)benzamide
CID 58284883
3-(4-fluorophenyl)-2-methyl-N-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenyl]benzimidazole-5-carboxamide
CID 70964298
3-(4-fluorophenyl)-N-[4-(indazol-2-ylmethyl)phenyl]-2-methylbenzimidazole-5-carboxamide
CID 70964233
3-(4-fluorophenyl)-N-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl]-2-methylbenzimidazole-5-carboxamide
CID 143868930
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
N-[(4-fluorophenyl)methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9270477
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-ethoxybenzamide
CID 87025092
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide (CID 143868988) is N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide is CCN(CC)C(=O)c1ccc(CNC(=O)c2ccc3nc(C)n(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is ASKJNRVGAZOIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-4-31(5-2)27(34)20-8-6-19(7-9-20)17-29-26(33)21-10-15-24-25(16-21)32(18(3)30-24)23-13-11-22(28)12-14-23/h6-16H,4-5,17H2,1-3H3,(H,29,33).
What are the key properties of N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide?
N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylcarbamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 143868988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).