N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide

C23H16F3N7O3 — CID 58026488

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C23H16F3N7O3/c1-11-15-10-13(36-23(24,25)26)6-5-12(15)9-17(29-11)20(35)33-22-30-16-4-2-3-14(18(16)31-22)19(34)32-21-27-7-8-28-21/h2-10H,1H3,(H2,27,28,32,34)(H2,30,31,33,35)
InChIKeyXCZRPZYPKMGPSF-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.55
Rot. Bonds5

About N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide (PubChem CID 58026488) has the molecular formula C23H16F3N7O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide
PubChem CID58026488
Molecular FormulaC23H16F3N7O3
Molecular Weight495.42 g/mol
Exact Mass495.13
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C23H16F3N7O3/c1-11-15-10-13(36-23(24,25)26)6-5-12(15)9-17(29-11)20(35)33-22-30-16-4-2-3-14(18(16)31-22)19(34)32-21-27-7-8-28-21/h2-10H,1H3,(H2,27,28,32,34)(H2,30,31,33,35)
InChIKeyXCZRPZYPKMGPSF-UHFFFAOYSA-N
XLogP4.55
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026680
N-(1H-imidazol-2-yl)-2-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 67891546
2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
2-[(3-fluorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858322
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
2-[(1,5-dimethylindole-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58026542
N-(1H-imidazol-2-yl)-2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxamide
CID 11857394
(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
CID 70942142
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-7,8-dihydrocinnoline-3-carboxamide
CID 163436899
N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 143293986
2-[(3-cyclohexylpyridine-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 67891553

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide (CID 58026488) is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide is Cc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide?
The InChIKey is XCZRPZYPKMGPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3/c1-11-15-10-13(36-23(24,25)26)6-5-12(15)9-17(29-11)20(35)33-22-30-16-4-2-3-14(18(16)31-22)19(34)32-21-27-7-8-28-21/h2-10H,1H3,(H2,27,28,32,34)(H2,30,31,33,35).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 58026488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).