N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C30H18F4N6O3 — CID 1014692

IUPACN-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C30H18F4N6O3/c31-19-8-10-21(11-9-19)42-23-13-20(14-24(15-23)43-22-7-4-12-35-17-22)36-28(41)27-38-29-37-25(18-5-2-1-3-6-18)16-26(30(32,33)34)40(29)39-27/h1-17H,(H,36,41)
InChIKeyOSCVHPVTHAGLMP-UHFFFAOYSA-N
MW586.51 g/mol
LogP7.18
Rot. Bonds7

About N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1014692) has the molecular formula C30H18F4N6O3 and a molecular weight of 586.51 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1014692
Molecular FormulaC30H18F4N6O3
Molecular Weight586.51 g/mol
Exact Mass586.14
IUPAC NameN-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C30H18F4N6O3/c31-19-8-10-21(11-9-19)42-23-13-20(14-24(15-23)43-22-7-4-12-35-17-22)36-28(41)27-38-29-37-25(18-5-2-1-3-6-18)16-26(30(32,33)34)40(29)39-27/h1-17H,(H,36,41)
InChIKeyOSCVHPVTHAGLMP-UHFFFAOYSA-N
XLogP7.18
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5201649
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
5-phenyl-N-pyridin-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 45157761
N-(5-bromo-2-pyridinyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1204781
N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368072
5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101564
N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368056
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814824
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814902
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1014692) is N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OSCVHPVTHAGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F4N6O3/c31-19-8-10-21(11-9-19)42-23-13-20(14-24(15-23)43-22-7-4-12-35-17-22)36-28(41)27-38-29-37-25(18-5-2-1-3-6-18)16-26(30(32,33)34)40(29)39-27/h1-17H,(H,36,41).
What are the key properties of N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 586.51 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1014692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).