4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide

C32H29F4N5O — CID 11657090

IUPAC4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C32H29F4N5O/c1-3-40(4-2)31(42)41-14-12-23(13-15-41)29(22-10-8-21(9-11-22)24-7-5-6-20(16-24)19-37)30-38-27-17-25(32(34,35)36)26(33)18-28(27)39-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,38,39)
InChIKeyGNPDSBVWZVKOBO-UHFFFAOYSA-N
MW575.61 g/mol
LogP7.62
Rot. Bonds5

About 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide

4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide (PubChem CID 11657090) has the molecular formula C32H29F4N5O and a molecular weight of 575.61 g/mol. Its IUPAC name is 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide
PubChem CID11657090
Molecular FormulaC32H29F4N5O
Molecular Weight575.61 g/mol
Exact Mass575.23
IUPAC Name4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C32H29F4N5O/c1-3-40(4-2)31(42)41-14-12-23(13-15-41)29(22-10-8-21(9-11-22)24-7-5-6-20(16-24)19-37)30-38-27-17-25(32(34,35)36)26(33)18-28(27)39-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,38,39)
InChIKeyGNPDSBVWZVKOBO-UHFFFAOYSA-N
XLogP7.62
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide (CID 11657090) is 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide is CCN(CC)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1.
What is the InChIKey of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide?
The InChIKey is GNPDSBVWZVKOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O/c1-3-40(4-2)31(42)41-14-12-23(13-15-41)29(22-10-8-21(9-11-22)24-7-5-6-20(16-24)19-37)30-38-27-17-25(32(34,35)36)26(33)18-28(27)39-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,38,39).
What are the key properties of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide?
4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide is sourced from PubChem (CID 11657090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).