4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

C16H16F3N5O4 — CID 120542681

IUPAC4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)10-1-2-12(20-7-10)24-8-11(22-23-24)13(25)21-9-15(14(26)27)3-5-28-6-4-15/h1-2,7-8H,3-6,9H2,(H,21,25)(H,26,27)
InChIKeyBRXRETYIDXFZDK-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.29
Rot. Bonds5

About 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542681) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542681
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)10-1-2-12(20-7-10)24-8-11(22-23-24)13(25)21-9-15(14(26)27)3-5-28-6-4-15/h1-2,7-8H,3-6,9H2,(H,21,25)(H,26,27)
InChIKeyBRXRETYIDXFZDK-UHFFFAOYSA-N
XLogP1.29
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 111428828
N-[(4-hydroxyoxan-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115664962
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119368494
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119348310
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131
4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542733
6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514733
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542907
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542681) is 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1.
What is the InChIKey of 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is BRXRETYIDXFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c17-16(18,19)10-1-2-12(20-7-10)24-8-11(22-23-24)13(25)21-9-15(14(26)27)3-5-28-6-4-15/h1-2,7-8H,3-6,9H2,(H,21,25)(H,26,27).
What are the key properties of 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 399.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).