2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide

C32H30F3N7O2 — CID 143293859

IUPAC2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.CN1C=CNC1NC=O
InChIInChI=1S/C27H21F3N4O.C5H9N3O/c1-16(11-17-5-4-8-21(12-17)27(28,29)30)32-26(35)19-9-10-22-23(14-19)34-25(33-22)24-13-18-6-2-3-7-20(18)15-31-24;1-8-3-2-6-5(8)7-4-9/h2-10,12-16H,11H2,1H3,(H,32,35)(H,33,34);2-6H,1H3,(H,7,9)
InChIKeyNNBLDGPHMFDEIB-UHFFFAOYSA-N
MW601.63 g/mol
LogP5.18
Rot. Bonds7

About 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide

2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide (PubChem CID 143293859) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide.

Molecular Properties

Compound Name2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide
PubChem CID143293859
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC Name2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.CN1C=CNC1NC=O
InChIInChI=1S/C27H21F3N4O.C5H9N3O/c1-16(11-17-5-4-8-21(12-17)27(28,29)30)32-26(35)19-9-10-22-23(14-19)34-25(33-22)24-13-18-6-2-3-7-20(18)15-31-24;1-8-3-2-6-5(8)7-4-9/h2-10,12-16H,11H2,1H3,(H,32,35)(H,33,34);2-6H,1H3,(H,7,9)
InChIKeyNNBLDGPHMFDEIB-UHFFFAOYSA-N
XLogP5.18
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide?
The IUPAC name of 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide (CID 143293859) is 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide.
What is the SMILES notation for 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide?
The canonical SMILES for 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide is CC(Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.CN1C=CNC1NC=O.
What is the InChIKey of 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide?
The InChIKey is NNBLDGPHMFDEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O.C5H9N3O/c1-16(11-17-5-4-8-21(12-17)27(28,29)30)32-26(35)19-9-10-22-23(14-19)34-25(33-22)24-13-18-6-2-3-7-20(18)15-31-24;1-8-3-2-6-5(8)7-4-9/h2-10,12-16H,11H2,1H3,(H,32,35)(H,33,34);2-6H,1H3,(H,7,9).
What are the key properties of 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide?
2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide has a molecular weight of 601.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide is sourced from PubChem (CID 143293859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).