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

C39H37F3N10O5 — CID 160690817

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(F)cc2)nn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H19F2N5O3.C19H18FN5O2/c21-20(22)30-16-7-5-15(6-8-16)27-12-17(25-26-27)19(28)24-14-3-1-13(2-4-14)18-11-23-9-10-29-18;20-14-3-7-16(8-4-14)25-12-17(23-24-25)19(26)22-15-5-1-13(2-6-15)18-11-21-9-10-27-18/h1-8,12,18,20,23H,9-11H2,(H,24,28);1-8,12,18,21H,9-11H2,(H,22,26)/t2*18-/m11/s1
InChIKeyRPJOLESYGQXQBI-BJRQBULFSA-N
MW782.78 g/mol
LogP5.10
Rot. Bonds10

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

1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (PubChem CID 160690817) has the molecular formula C39H37F3N10O5 and a molecular weight of 782.78 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
PubChem CID160690817
Molecular FormulaC39H37F3N10O5
Molecular Weight782.78 g/mol
Exact Mass782.29
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(F)cc2)nn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H19F2N5O3.C19H18FN5O2/c21-20(22)30-16-7-5-15(6-8-16)27-12-17(25-26-27)19(28)24-14-3-1-13(2-4-14)18-11-23-9-10-29-18;20-14-3-7-16(8-4-14)25-12-17(23-24-25)19(26)22-15-5-1-13(2-6-15)18-11-21-9-10-27-18/h1-8,12,18,20,23H,9-11H2,(H,24,28);1-8,12,18,21H,9-11H2,(H,22,26)/t2*18-/m11/s1
InChIKeyRPJOLESYGQXQBI-BJRQBULFSA-N
XLogP5.10
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide with MolForge

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Related Compounds

N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73386706
2-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73425885
2-(4-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73425889
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426213
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 71086756
2-(4-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73425888
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73425892
1-(4-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426115
1-(4-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426116
1-(3-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426119
1-(3-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426211
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73426212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide (CID 160690817) is 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(F)cc2)nn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
The InChIKey is RPJOLESYGQXQBI-BJRQBULFSA-N. The full InChI is InChI=1S/C20H19F2N5O3.C19H18FN5O2/c21-20(22)30-16-7-5-15(6-8-16)27-12-17(25-26-27)19(28)24-14-3-1-13(2-4-14)18-11-23-9-10-29-18;20-14-3-7-16(8-4-14)25-12-17(23-24-25)19(26)22-15-5-1-13(2-6-15)18-11-21-9-10-27-18/h1-8,12,18,20,23H,9-11H2,(H,24,28);1-8,12,18,21H,9-11H2,(H,22,26)/t2*18-/m11/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide?
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide has a molecular weight of 782.78 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide;1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 160690817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).