4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C14H15F3N2O4 — CID 120542668

IUPAC4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)10-2-1-9(7-18-10)11(20)19-8-13(12(21)22)3-5-23-6-4-13/h1-2,7H,3-6,8H2,(H,19,20)(H,21,22)
InChIKeyYMUINRBZVIEMHC-UHFFFAOYSA-N
MW332.28 g/mol
LogP1.71
Rot. Bonds4

About 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542668) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542668
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)10-2-1-9(7-18-10)11(20)19-8-13(12(21)22)3-5-23-6-4-13/h1-2,7H,3-6,8H2,(H,19,20)(H,21,22)
InChIKeyYMUINRBZVIEMHC-UHFFFAOYSA-N
XLogP1.71
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542733
1-[[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 146136458
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543405
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81158696
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542681
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542907
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542668) is 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is YMUINRBZVIEMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-14(16,17)10-2-1-9(7-18-10)11(20)19-8-13(12(21)22)3-5-23-6-4-13/h1-2,7H,3-6,8H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 332.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).