2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide

C32H28F3N5O2 — CID 166594727

IUPAC2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide
SMILESCNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc(C(F)(F)F)cc4)c32)C1
InChIInChI=1S/C32H28F3N5O2/c1-18(19-10-12-22(13-11-19)32(33,34)35)38-31(42)25-8-5-9-27-28(25)40(23-14-21(15-23)30(41)36-2)29(39-27)26-17-37-16-20-6-3-4-7-24(20)26/h3-13,16-18,21,23H,14-15H2,1-2H3,(H,36,41)(H,38,42)/t18-,21?,23?/m0/s1
InChIKeyWCCSTGFCTJNAJC-RHKCVOJBSA-N
MW571.60 g/mol
LogP6.46
Rot. Bonds6

About 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide

2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide (PubChem CID 166594727) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide
PubChem CID166594727
Molecular FormulaC32H28F3N5O2
Molecular Weight571.60 g/mol
Exact Mass571.22
IUPAC Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide
SMILESCNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc(C(F)(F)F)cc4)c32)C1
InChIInChI=1S/C32H28F3N5O2/c1-18(19-10-12-22(13-11-19)32(33,34)35)38-31(42)25-8-5-9-27-28(25)40(23-14-21(15-23)30(41)36-2)29(39-27)26-17-37-16-20-6-3-4-7-24(20)26/h3-13,16-18,21,23H,14-15H2,1-2H3,(H,36,41)(H,38,42)/t18-,21?,23?/m0/s1
InChIKeyWCCSTGFCTJNAJC-RHKCVOJBSA-N
XLogP6.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide (CID 166594727) is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide is CNC(=O)C1CC(n2c(-c3cncc4ccccc34)nc3cccc(C(=O)N[C@@H](C)c4ccc(C(F)(F)F)cc4)c32)C1.
What is the InChIKey of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
The InChIKey is WCCSTGFCTJNAJC-RHKCVOJBSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-18(19-10-12-22(13-11-19)32(33,34)35)38-31(42)25-8-5-9-27-28(25)40(23-14-21(15-23)30(41)36-2)29(39-27)26-17-37-16-20-6-3-4-7-24(20)26/h3-13,16-18,21,23H,14-15H2,1-2H3,(H,36,41)(H,38,42)/t18-,21?,23?/m0/s1.
What are the key properties of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide?
2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 166594727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).