7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide

C23H18Cl2FN3O2 — CID 53357037

IUPAC7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C23H18Cl2FN3O2/c1-12(13-5-3-6-15(9-13)31-2)27-23(30)14-10-17(25)21-19(11-14)28-22(29-21)20-16(24)7-4-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29)
InChIKeyLQWFQGFWFVBQOB-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.18
Rot. Bonds5

About 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide

7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 53357037) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID53357037
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Name7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)c1
InChIInChI=1S/C23H18Cl2FN3O2/c1-12(13-5-3-6-15(9-13)31-2)27-23(30)14-10-17(25)21-19(11-14)28-22(29-21)20-16(24)7-4-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29)
InChIKeyLQWFQGFWFVBQOB-UHFFFAOYSA-N
XLogP6.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4,5-difluoro-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 42563597
2-(2,6-dichlorophenyl)-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-[(1S)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 160994973
4-(2,6-dimethyl-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68511029
3-fluoro-N-[1-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 115645750
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518
4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 81373217
4-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 6467522
2-(2-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 6470392
5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625167
N-[1-(3-methoxyphenyl)ethyl]quinoline-6-carboxamide
CID 69276532
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyridine-3-carboxamide
CID 95053218
4-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbenzamide
CID 118662917

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide (CID 53357037) is 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide is COc1cccc(C(C)NC(=O)c2cc(Cl)c3nc(-c4c(F)cccc4Cl)[nH]c3c2)c1.
What is the InChIKey of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is LQWFQGFWFVBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c1-12(13-5-3-6-15(9-13)31-2)27-23(30)14-10-17(25)21-19(11-14)28-22(29-21)20-16(24)7-4-8-18(20)26/h3-12H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-chloro-6-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 53357037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).