2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C27H29F3N4O3 — CID 129010767

IUPAC2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCC3CCN(C)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C27H29F3N4O3/c1-17-13-20(15-21(14-17)32-26-31-9-5-24(33-26)27(28,29)30)19-3-4-23(22(16-19)25(35)36)37-12-8-18-6-10-34(2)11-7-18/h3-5,9,13-16,18H,6-8,10-12H2,1-2H3,(H,35,36)(H,31,32,33)
InChIKeyQWKJXPZSVBSQBK-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.02
Rot. Bonds8

About 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 129010767) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID129010767
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCC3CCN(C)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C27H29F3N4O3/c1-17-13-20(15-21(14-17)32-26-31-9-5-24(33-26)27(28,29)30)19-3-4-23(22(16-19)25(35)36)37-12-8-18-6-10-34(2)11-7-18/h3-5,9,13-16,18H,6-8,10-12H2,1-2H3,(H,35,36)(H,31,32,33)
InChIKeyQWKJXPZSVBSQBK-UHFFFAOYSA-N
XLogP6.02
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 129010767) is 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCC3CCN(C)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is QWKJXPZSVBSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-17-13-20(15-21(14-17)32-26-31-9-5-24(33-26)27(28,29)30)19-3-4-23(22(16-19)25(35)36)37-12-8-18-6-10-34(2)11-7-18/h3-5,9,13-16,18H,6-8,10-12H2,1-2H3,(H,35,36)(H,31,32,33).
What are the key properties of 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 514.55 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-4-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 129010767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).