N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C21H15F3N2O4 — CID 18582674

IUPACN-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)15-3-1-2-13(8-15)10-26-11-14(4-7-19(26)27)20(28)25-16-5-6-17-18(9-16)30-12-29-17/h1-9,11H,10,12H2,(H,25,28)
InChIKeyVPWMZNZZWMEMHU-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.90
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 18582674) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID18582674
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)15-3-1-2-13(8-15)10-26-11-14(4-7-19(26)27)20(28)25-16-5-6-17-18(9-16)30-12-29-17/h1-9,11H,10,12H2,(H,25,28)
InChIKeyVPWMZNZZWMEMHU-UHFFFAOYSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697243
N-(4-fluorophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697248
N-(2,6-dimethylphenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697298
1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 3778980
N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 46786093
N-(2-cyanophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697272
1-[(2-methylphenyl)methyl]-6-oxo-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 8671200
N-(3-chlorophenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26844128
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857625
1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
CID 2766579
1-[(3-chlorophenyl)methyl]-N-(3,4-difluorophenyl)-6-oxopyridine-3-carboxamide
CID 26844102
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 4857550

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 18582674) is N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is VPWMZNZZWMEMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c22-21(23,24)15-3-1-2-13(8-15)10-26-11-14(4-7-19(26)27)20(28)25-16-5-6-17-18(9-16)30-12-29-17/h1-9,11H,10,12H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 18582674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).