1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide

C22H17FN6O — CID 60516536

IUPAC1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc21
InChIInChI=1S/C22H17FN6O/c1-2-29-20-10-5-14(11-19(20)27-28-29)22(30)24-16-8-9-17-18(12-16)26-21(25-17)13-3-6-15(23)7-4-13/h3-12H,2H2,1H3,(H,24,30)(H,25,26)
InChIKeyUBCSUMRZSOGSNJ-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.39
Rot. Bonds4

About 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide

1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide (PubChem CID 60516536) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
PubChem CID60516536
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc21
InChIInChI=1S/C22H17FN6O/c1-2-29-20-10-5-14(11-19(20)27-28-29)22(30)24-16-8-9-17-18(12-16)26-21(25-17)13-3-6-15(23)7-4-13/h3-12H,2H2,1H3,(H,24,30)(H,25,26)
InChIKeyUBCSUMRZSOGSNJ-UHFFFAOYSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazole-5-carboxamide
CID 135877247
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
1-ethyl-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]benzotriazole-5-carboxamide
CID 17427457
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-hexan-3-yl-3H-benzimidazole-5-carboxamide
CID 71169857
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20676770
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-octan-3-yl-3H-benzimidazole-5-carboxamide
CID 71170091

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide (CID 60516536) is 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc21.
What is the InChIKey of 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide?
The InChIKey is UBCSUMRZSOGSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-2-29-20-10-5-14(11-19(20)27-28-29)22(30)24-16-8-9-17-18(12-16)26-21(25-17)13-3-6-15(23)7-4-13/h3-12H,2H2,1H3,(H,24,30)(H,25,26).
What are the key properties of 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide?
1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide is sourced from PubChem (CID 60516536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).