4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid

C15H12F4N4O4 — CID 119240165

IUPAC4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCO1
InChIInChI=1S/C15H12F4N4O4/c16-8-2-1-3-9(6-8)23-12(15(17,18)19)11(20-21-23)13(24)22-4-5-27-10(7-22)14(25)26/h1-3,6,10H,4-5,7H2,(H,25,26)
InChIKeyIDOYRRBUZXCDJM-UHFFFAOYSA-N
MW388.28 g/mol
LogP1.35
Rot. Bonds3

About 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid

4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119240165) has the molecular formula C15H12F4N4O4 and a molecular weight of 388.28 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid
PubChem CID119240165
Molecular FormulaC15H12F4N4O4
Molecular Weight388.28 g/mol
Exact Mass388.08
IUPAC Name4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCO1
InChIInChI=1S/C15H12F4N4O4/c16-8-2-1-3-9(6-8)23-12(15(17,18)19)11(20-21-23)13(24)22-4-5-27-10(7-22)14(25)26/h1-3,6,10H,4-5,7H2,(H,25,26)
InChIKeyIDOYRRBUZXCDJM-UHFFFAOYSA-N
XLogP1.35
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 119379500
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586239
(2S)-4-(3-fluorophenyl)morpholine-2-carboxylic acid
CID 95804351
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 119502155
1-(3-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
CID 119552344
(2S)-4-(5-methyl-1-quinolin-5-yltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 125120290
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
4-(6-fluoro-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 81115536

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid (CID 119240165) is 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCO1.
What is the InChIKey of 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is IDOYRRBUZXCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O4/c16-8-2-1-3-9(6-8)23-12(15(17,18)19)11(20-21-23)13(24)22-4-5-27-10(7-22)14(25)26/h1-3,6,10H,4-5,7H2,(H,25,26).
What are the key properties of 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid?
4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119240165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).