N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide

C23H16F3N7O3 — CID 58026604

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C23H16F3N7O3/c1-11-14-6-5-13(36-23(24,25)26)9-12(14)10-17(29-11)20(35)33-22-30-16-4-2-3-15(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)
InChIKeyPAEOWGNTJDEWMF-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.55
Rot. Bonds5

About N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide (PubChem CID 58026604) 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-6-(trifluoromethoxy)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide
PubChem CID58026604
Molecular FormulaC23H16F3N7O3
Molecular Weight495.42 g/mol
Exact Mass495.13
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide
SMILESCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C23H16F3N7O3/c1-11-14-6-5-13(36-23(24,25)26)9-12(14)10-17(29-11)20(35)33-22-30-16-4-2-3-15(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)
InChIKeyPAEOWGNTJDEWMF-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide (CID 58026604) is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide is Cc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide?
The InChIKey is PAEOWGNTJDEWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3/c1-11-14-6-5-13(36-23(24,25)26)9-12(14)10-17(29-11)20(35)33-22-30-16-4-2-3-15(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-6-(trifluoromethoxy)isoquinoline-3-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(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-6-(trifluoromethoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 58026604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).