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

C24H22F3N3O3 — CID 118307511

IUPAC2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-16(12-17(11-14)29-23-28-9-8-21(30-23)24(25,26)27)15-6-7-20(19(13-15)22(31)32)33-18-4-2-3-5-18/h6-13,18H,2-5H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyBRUBKSALKMYBCT-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.23
Rot. Bonds6

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

2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307511) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307511
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-16(12-17(11-14)29-23-28-9-8-21(30-23)24(25,26)27)15-6-7-20(19(13-15)22(31)32)33-18-4-2-3-5-18/h6-13,18H,2-5H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyBRUBKSALKMYBCT-UHFFFAOYSA-N
XLogP6.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclopentyloxy-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-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307511) is 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OC3CCCC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is BRUBKSALKMYBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-10-16(12-17(11-14)29-23-28-9-8-21(30-23)24(25,26)27)15-6-7-20(19(13-15)22(31)32)33-18-4-2-3-5-18/h6-13,18H,2-5H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 457.45 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).