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

C20H18F3N5O2 — CID 73425778

IUPACN-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)14-2-1-3-16(10-14)28-25-11-17(27-28)19(29)26-15-6-4-13(5-7-15)18-12-24-8-9-30-18/h1-7,10-11,18,24H,8-9,12H2,(H,26,29)/t18-/m1/s1
InChIKeyJCRMLVCKSZIMEH-GOSISDBHSA-N
MW417.39 g/mol
LogP3.20
Rot. Bonds4

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

N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 73425778) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID73425778
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC NameN-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)14-2-1-3-16(10-14)28-25-11-17(27-28)19(29)26-15-6-4-13(5-7-15)18-12-24-8-9-30-18/h1-7,10-11,18,24H,8-9,12H2,(H,26,29)/t18-/m1/s1
InChIKeyJCRMLVCKSZIMEH-GOSISDBHSA-N
XLogP3.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 73425778) is N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is JCRMLVCKSZIMEH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)14-2-1-3-16(10-14)28-25-11-17(27-28)19(29)26-15-6-4-13(5-7-15)18-12-24-8-9-30-18/h1-7,10-11,18,24H,8-9,12H2,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 73425778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).