N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide

C12H13F3N2O3 — CID 146125094

IUPACN-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCC1COCCO1)c1ncccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-2-1-3-16-10(9)11(18)17-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,17,18)
InChIKeyXNCNYNCELRDZSW-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.25
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide

N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 146125094) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID146125094
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(NCC1COCCO1)c1ncccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)9-2-1-3-16-10(9)11(18)17-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,17,18)
InChIKeyXNCNYNCELRDZSW-UHFFFAOYSA-N
XLogP1.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxan-2-ylmethyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118760932
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
N-(1,4-dioxan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 45178795
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 94561634
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2H-triazole-4-carboxamide
CID 97054054
2-(3,4-dimethylphenyl)sulfanyl-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 75404318
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
CID 94655499
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)pyridine-2-carboxamide
CID 62180963
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(thiophene-2-carbonyl)benzamide
CID 97013902
2-(oxan-4-yl)-2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]acetic acid
CID 166313126

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide (CID 146125094) is N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide is O=C(NCC1COCCO1)c1ncccc1C(F)(F)F.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XNCNYNCELRDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)9-2-1-3-16-10(9)11(18)17-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,17,18).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 290.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146125094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).