(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

C24H25F3N4O — CID 11224517

IUPAC(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)CC1
InChIInChI=1S/C24H25F3N4O/c1-30-11-9-17(10-12-30)15-28-22(32)8-7-18-13-19(24(25,26)27)14-21-23(18)31(16-29-21)20-5-3-2-4-6-20/h2-8,13-14,16-17H,9-12,15H2,1H3,(H,28,32)/b8-7-
InChIKeyALCWOMZARNEPPF-FPLPWBNLSA-N
MW442.49 g/mol
LogP4.52
Rot. Bonds5

About (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (PubChem CID 11224517) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
PubChem CID11224517
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)CC1
InChIInChI=1S/C24H25F3N4O/c1-30-11-9-17(10-12-30)15-28-22(32)8-7-18-13-19(24(25,26)27)14-21-23(18)31(16-29-21)20-5-3-2-4-6-20/h2-8,13-14,16-17H,9-12,15H2,1H3,(H,28,32)/b8-7-
InChIKeyALCWOMZARNEPPF-FPLPWBNLSA-N
XLogP4.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (CID 11224517) is (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is CN1CCC(CNC(=O)/C=C\c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)CC1.
What is the InChIKey of (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The InChIKey is ALCWOMZARNEPPF-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-30-11-9-17(10-12-30)15-28-22(32)8-7-18-13-19(24(25,26)27)14-21-23(18)31(16-29-21)20-5-3-2-4-6-20/h2-8,13-14,16-17H,9-12,15H2,1H3,(H,28,32)/b8-7-.
What are the key properties of (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide has a molecular weight of 442.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 11224517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).