4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C22H18F3N3O — CID 170156523

IUPAC4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CN1c1cccnc1
InChIInChI=1S/C22H18F3N3O/c1-14-7-8-15(10-19(14)20-13-28(20)18-6-3-9-26-12-18)21(29)27-17-5-2-4-16(11-17)22(23,24)25/h2-12,20H,13H2,1H3,(H,27,29)
InChIKeyPSRHORFHKWCYOM-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.22
Rot. Bonds4

About 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 170156523) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID170156523
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CN1c1cccnc1
InChIInChI=1S/C22H18F3N3O/c1-14-7-8-15(10-19(14)20-13-28(20)18-6-3-9-26-12-18)21(29)27-17-5-2-4-16(11-17)22(23,24)25/h2-12,20H,13H2,1H3,(H,27,29)
InChIKeyPSRHORFHKWCYOM-UHFFFAOYSA-N
XLogP5.22
TPSA45.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170256408
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170172203
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 167803256
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-methyl-3-[[2-(pyridin-3-ylmethoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166200827
4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-pyridin-3-ylprop-2-enamide
CID 174709439
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24783650
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 170156523) is 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CN1c1cccnc1.
What is the InChIKey of 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PSRHORFHKWCYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-14-7-8-15(10-19(14)20-13-28(20)18-6-3-9-26-12-18)21(29)27-17-5-2-4-16(11-17)22(23,24)25/h2-12,20H,13H2,1H3,(H,27,29).
What are the key properties of 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 397.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170156523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).