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

C30H25F4N5O — CID 11642443

IUPAC4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C30H25F4N5O/c1-38(2)29(40)39-12-10-21(11-13-39)27(20-8-6-19(7-9-20)22-5-3-4-18(14-22)17-35)28-36-25-15-23(30(32,33)34)24(31)16-26(25)37-28/h3-9,14-16H,10-13H2,1-2H3,(H,36,37)
InChIKeyVNXCIXBMWXYBGT-UHFFFAOYSA-N
MW547.56 g/mol
LogP6.84
Rot. Bonds3

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

4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 11642443) has the molecular formula C30H25F4N5O and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID11642443
Molecular FormulaC30H25F4N5O
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Name4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C30H25F4N5O/c1-38(2)29(40)39-12-10-21(11-13-39)27(20-8-6-19(7-9-20)22-5-3-4-18(14-22)17-35)28-36-25-15-23(30(32,33)34)24(31)16-26(25)37-28/h3-9,14-16H,10-13H2,1-2H3,(H,36,37)
InChIKeyVNXCIXBMWXYBGT-UHFFFAOYSA-N
XLogP6.84
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 56.84
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-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide (CID 11642443) is 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide is CN(C)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-dimethylpiperidine-1-carboxamide?
The InChIKey is VNXCIXBMWXYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O/c1-38(2)29(40)39-12-10-21(11-13-39)27(20-8-6-19(7-9-20)22-5-3-4-18(14-22)17-35)28-36-25-15-23(30(32,33)34)24(31)16-26(25)37-28/h3-9,14-16H,10-13H2,1-2H3,(H,36,37).
What are the key properties of 4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide?
4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 547.56 g/mol, XLogP of 6.84, 3 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-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 11642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).