N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C27H19F3N4O2 — CID 58190915

IUPACN-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)CCc3cccc(C(F)(F)F)c3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)19-8-3-5-16(13-19)11-12-23(35)20-9-4-10-21-24(20)33-26(32-21)34-25(36)22-14-17-6-1-2-7-18(17)15-31-22/h1-10,13-15H,11-12H2,(H2,32,33,34,36)
InChIKeyFOMWTFOWEWQRBK-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.20
Rot. Bonds6

About N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190915) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190915
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC NameN-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)CCc3cccc(C(F)(F)F)c3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)19-8-3-5-16(13-19)11-12-23(35)20-9-4-10-21-24(20)33-26(32-21)34-25(36)22-14-17-6-1-2-7-18(17)15-31-22/h1-10,13-15H,11-12H2,(H2,32,33,34,36)
InChIKeyFOMWTFOWEWQRBK-UHFFFAOYSA-N
XLogP6.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(5-benzyl-1H-imidazol-2-yl)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026529
N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190946
N-[4-[2-[5-(2-phenylethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190831
N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026641
N-[4-(3,4-dihydro-2H-thiopyran-6-ylmethylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide;ethane
CID 143294037
2-[[6-(2-phenylethyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68971249
N-[4-[2-(5-propylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58190886
N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 163910360
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026451
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026405
6-butan-2-yloxy-N-(4-methyl-1H-benzimidazol-2-yl)isoquinoline-3-carboxamide
CID 143293789

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190915) is N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)CCc3cccc(C(F)(F)F)c3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is FOMWTFOWEWQRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c28-27(29,30)19-8-3-5-16(13-19)11-12-23(35)20-9-4-10-21-24(20)33-26(32-21)34-25(36)22-14-17-6-1-2-7-18(17)15-31-22/h1-10,13-15H,11-12H2,(H2,32,33,34,36).
What are the key properties of N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).