2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide

C39H36F4N10O4 — CID 159879125

IUPAC2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(C(F)(F)F)cc2)n1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(F)c2)n1
InChIInChI=1S/C20H18F3N5O2.C19H18FN5O2/c21-20(22,23)14-3-7-16(8-4-14)28-25-11-17(27-28)19(29)26-15-5-1-13(2-6-15)18-12-24-9-10-30-18;20-14-2-1-3-16(10-14)25-22-11-17(24-25)19(26)23-15-6-4-13(5-7-15)18-12-21-8-9-27-18/h1-8,11,18,24H,9-10,12H2,(H,26,29);1-7,10-11,18,21H,8-9,12H2,(H,23,26)/t2*18-/m11/s1
InChIKeyNTHMPQKJRYMWIL-BJRQBULFSA-N
MW784.78 g/mol
LogP5.52
Rot. Bonds8

About 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide

2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 159879125) has the molecular formula C39H36F4N10O4 and a molecular weight of 784.78 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID159879125
Molecular FormulaC39H36F4N10O4
Molecular Weight784.78 g/mol
Exact Mass784.29
IUPAC Name2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(C(F)(F)F)cc2)n1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(F)c2)n1
InChIInChI=1S/C20H18F3N5O2.C19H18FN5O2/c21-20(22,23)14-3-7-16(8-4-14)28-25-11-17(27-28)19(29)26-15-5-1-13(2-6-15)18-12-24-9-10-30-18;20-14-2-1-3-16(10-14)25-22-11-17(24-25)19(26)23-15-6-4-13(5-7-15)18-12-21-8-9-27-18/h1-8,11,18,24H,9-10,12H2,(H,26,29);1-7,10-11,18,21H,8-9,12H2,(H,23,26)/t2*18-/m11/s1
InChIKeyNTHMPQKJRYMWIL-BJRQBULFSA-N
XLogP5.52
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.78
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(4-morpholin-2-ylphenyl)triazole-4-carboxamide
CID 90047217
2-(4-ethoxyphenyl)-N-(4-morpholin-2-ylphenyl)triazole-4-carboxamide;hydrochloride
CID 90047249
N-(4-morpholin-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 71087444
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 71087452
1-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
CID 71087883
1-[2-(4-fluorophenyl)triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
CID 159692507
N-(4-morpholin-2-ylphenyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxamide;hydrochloride
CID 71087819
N-(4-morpholin-2-ylphenyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide
CID 90047286
5-amino-1-(4-fluorophenyl)-N-(4-morpholin-2-ylphenyl)pyrazole-4-carboxamide;dihydrochloride
CID 90047544
2-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113057
2-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]-3,4-dihydropyrazole-5-carboxamide
CID 71113263
2-[4-(trifluoromethyl)phenyl]morpholine
CID 3756313

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 159879125) is 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(C(F)(F)F)cc2)n1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(F)c2)n1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is NTHMPQKJRYMWIL-BJRQBULFSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C19H18FN5O2/c21-20(22,23)14-3-7-16(8-4-14)28-25-11-17(27-28)19(29)26-15-5-1-13(2-6-15)18-12-24-9-10-30-18;20-14-2-1-3-16(10-14)25-22-11-17(24-25)19(26)23-15-6-4-13(5-7-15)18-12-21-8-9-27-18/h1-8,11,18,24H,9-10,12H2,(H,26,29);1-7,10-11,18,21H,8-9,12H2,(H,23,26)/t2*18-/m11/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide?
2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 784.78 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 159879125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).