3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide

C21H18F3N3O3 — CID 29105150

IUPAC3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
SMILESC=CCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C21H18F3N3O3/c1-3-12-27-17(14-8-5-4-6-9-14)25-20(19(27)29,21(22,23)24)26-18(28)15-10-7-11-16(13-15)30-2/h3-11,13H,1,12H2,2H3,(H,26,28)/t20-/m1/s1
InChIKeyYCPRKXOPCHHSQC-HXUWFJFHSA-N
MW417.39 g/mol
LogP3.16
Rot. Bonds6

About 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide

3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide (PubChem CID 29105150) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
PubChem CID29105150
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
SMILESC=CCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1
InChIInChI=1S/C21H18F3N3O3/c1-3-12-27-17(14-8-5-4-6-9-14)25-20(19(27)29,21(22,23)24)26-18(28)15-10-7-11-16(13-15)30-2/h3-11,13H,1,12H2,2H3,(H,26,28)/t20-/m1/s1
InChIKeyYCPRKXOPCHHSQC-HXUWFJFHSA-N
XLogP3.16
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(4R)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 51508104
3-methyl-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 51508105
N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]pyridine-3-carboxamide
CID 16762672
N-[(4R)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]propanamide
CID 29057100
N-[(4R)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]furan-2-carboxamide
CID 51542640
N-[5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]cyclopropanecarboxamide
CID 16764288
3-methyl-N-[(4S)-5-oxo-2-phenyl-1-(2-phenylethyl)-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 28922592
4-tert-butyl-N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 46502796
3,4,5-trimethoxy-N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344473
4-chloro-N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344357
(5R)-5-[(3-methyl-2-pyridinyl)amino]-2-phenyl-3-prop-2-enyl-5-(trifluoromethyl)imidazol-4-one
CID 29111342
4-tert-butyl-N-[(4R)-5-oxo-2-phenyl-1-(2-phenylethyl)-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 28963503

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The IUPAC name of 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide (CID 29105150) is 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide is C=CCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1.
What is the InChIKey of 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
The InChIKey is YCPRKXOPCHHSQC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-3-12-27-17(14-8-5-4-6-9-14)25-20(19(27)29,21(22,23)24)26-18(28)15-10-7-11-16(13-15)30-2/h3-11,13H,1,12H2,2H3,(H,26,28)/t20-/m1/s1.
What are the key properties of 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide?
3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide has a molecular weight of 417.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(4S)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]benzamide is sourced from PubChem (CID 29105150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).