4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C20H14F5N3O2 — CID 167436045

IUPAC4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C(F)F)c(C=O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H14F5N3O2/c1-11-8-28(10-26-11)16-6-14(20(23,24)25)5-15(7-16)27-19(30)12-2-3-17(18(21)22)13(4-12)9-29/h2-10,18H,1H3,(H,27,30)
InChIKeyFAHOLQVFRUJOKN-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.20
Rot. Bonds5

About 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 167436045) has the molecular formula C20H14F5N3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID167436045
Molecular FormulaC20H14F5N3O2
Molecular Weight423.34 g/mol
Exact Mass423.10
IUPAC Name4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C(F)F)c(C=O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H14F5N3O2/c1-11-8-28(10-26-11)16-6-14(20(23,24)25)5-15(7-16)27-19(30)12-2-3-17(18(21)22)13(4-12)9-29/h2-10,18H,1H3,(H,27,30)
InChIKeyFAHOLQVFRUJOKN-UHFFFAOYSA-N
XLogP5.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502
2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
CID 174645654
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
3-[(E)-2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68926510
3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037612
(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[propyl(pyrimidin-5-yl)amino]-2,3-dihydro-1H-indene-5-carboxamide
CID 155534046

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 167436045) is 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C(F)F)c(C=O)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FAHOLQVFRUJOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N3O2/c1-11-8-28(10-26-11)16-6-14(20(23,24)25)5-15(7-16)27-19(30)12-2-3-17(18(21)22)13(4-12)9-29/h2-10,18H,1H3,(H,27,30).
What are the key properties of 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 423.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167436045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).