1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide

C20H18F3N5O3 — CID 71086756

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-15-9-12(18-10-24-7-8-30-18)1-6-16(15)25-19(29)17-11-28(27-26-17)13-2-4-14(5-3-13)31-20(22)23/h1-6,9,11,18,20,24H,7-8,10H2,(H,25,29)/t18-/m1/s1
InChIKeyQODCRIVXJSLQQB-GOSISDBHSA-N
MW433.39 g/mol
LogP2.92
Rot. Bonds6

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

1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (PubChem CID 71086756) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
PubChem CID71086756
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-15-9-12(18-10-24-7-8-30-18)1-6-16(15)25-19(29)17-11-28(27-26-17)13-2-4-14(5-3-13)31-20(22)23/h1-6,9,11,18,20,24H,7-8,10H2,(H,25,29)/t18-/m1/s1
InChIKeyQODCRIVXJSLQQB-GOSISDBHSA-N
XLogP2.92
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (CID 71086756) is 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cn(-c2ccc(OC(F)F)cc2)nn1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The InChIKey is QODCRIVXJSLQQB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-15-9-12(18-10-24-7-8-30-18)1-6-16(15)25-19(29)17-11-28(27-26-17)13-2-4-14(5-3-13)31-20(22)23/h1-6,9,11,18,20,24H,7-8,10H2,(H,25,29)/t18-/m1/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 71086756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).