2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide

C31H28F3N7O2 — CID 118324683

IUPAC2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)C(=O)NCCc3cccc(Oc4ccccc4)c3)nn2)c1
InChIInChI=1S/C31H28F3N7O2/c1-20-15-26(37-29(16-20)38-28-18-23(12-14-35-28)31(32,33)34)27-19-41(40-39-27)21(2)30(42)36-13-11-22-7-6-10-25(17-22)43-24-8-4-3-5-9-24/h3-10,12,14-19,21H,11,13H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyYNLPSIYYXOPKST-UHFFFAOYSA-N
MW587.61 g/mol
LogP6.52
Rot. Bonds10

About 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide

2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide (PubChem CID 118324683) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide
PubChem CID118324683
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)C(=O)NCCc3cccc(Oc4ccccc4)c3)nn2)c1
InChIInChI=1S/C31H28F3N7O2/c1-20-15-26(37-29(16-20)38-28-18-23(12-14-35-28)31(32,33)34)27-19-41(40-39-27)21(2)30(42)36-13-11-22-7-6-10-25(17-22)43-24-8-4-3-5-9-24/h3-10,12,14-19,21H,11,13H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyYNLPSIYYXOPKST-UHFFFAOYSA-N
XLogP6.52
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide (CID 118324683) is 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C(C)C(=O)NCCc3cccc(Oc4ccccc4)c3)nn2)c1.
What is the InChIKey of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide?
The InChIKey is YNLPSIYYXOPKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-20-15-26(37-29(16-20)38-28-18-23(12-14-35-28)31(32,33)34)27-19-41(40-39-27)21(2)30(42)36-13-11-22-7-6-10-25(17-22)43-24-8-4-3-5-9-24/h3-10,12,14-19,21H,11,13H2,1-2H3,(H,36,42)(H,35,37,38).
What are the key properties of 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide?
2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide has a molecular weight of 587.61 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 118324683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).