N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C20H18F3N5O3 — CID 73426212

IUPACN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-3-1-2-15(10-16)28-12-17(26-27-28)19(29)25-14-6-4-13(5-7-14)18-11-24-8-9-30-18/h1-7,10,12,18,24H,8-9,11H2,(H,25,29)/t18-/m1/s1
InChIKeySQUVVNMUHMVTFD-GOSISDBHSA-N
MW433.39 g/mol
LogP3.08
Rot. Bonds5

About N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide

N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 73426212) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID73426212
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-3-1-2-15(10-16)28-12-17(26-27-28)19(29)25-14-6-4-13(5-7-14)18-11-24-8-9-30-18/h1-7,10,12,18,24H,8-9,11H2,(H,25,29)/t18-/m1/s1
InChIKeySQUVVNMUHMVTFD-GOSISDBHSA-N
XLogP3.08
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 73426212) is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is SQUVVNMUHMVTFD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-3-1-2-15(10-16)28-12-17(26-27-28)19(29)25-14-6-4-13(5-7-14)18-11-24-8-9-30-18/h1-7,10,12,18,24H,8-9,11H2,(H,25,29)/t18-/m1/s1.
What are the key properties of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 73426212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).