2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid

C28H28F3N3O4 — CID 11526563

IUPAC2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-27(2,26(36)37)38-21-14-6-17(7-15-21)4-3-5-23(35)33-22-16-32-25(34-24(22)18-8-9-18)19-10-12-20(13-11-19)28(29,30)31/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyMFCIPKAEPXGZNK-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.24
Rot. Bonds10

About 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid

2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11526563) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid
PubChem CID11526563
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-27(2,26(36)37)38-21-14-6-17(7-15-21)4-3-5-23(35)33-22-16-32-25(34-24(22)18-8-9-18)19-10-12-20(13-11-19)28(29,30)31/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyMFCIPKAEPXGZNK-UHFFFAOYSA-N
XLogP6.24
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic 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-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid (CID 11526563) is 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MFCIPKAEPXGZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-27(2,26(36)37)38-21-14-6-17(7-15-21)4-3-5-23(35)33-22-16-32-25(34-24(22)18-8-9-18)19-10-12-20(13-11-19)28(29,30)31/h6-7,10-16,18H,3-5,8-9H2,1-2H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 527.54 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11526563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).