4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid

C26H27F3N2O3 — CID 53385875

IUPAC4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C26H27F3N2O3/c1-4-20-17(8-6-10-24(32)33)7-5-9-21(20)19-14-30-25(31-15-19)18-11-12-23(34-16(2)3)22(13-18)26(27,28)29/h5,7,9,11-16H,4,6,8,10H2,1-3H3,(H,32,33)
InChIKeyHKHXMGKZZHOUTB-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.59
Rot. Bonds9

About 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid

4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid (PubChem CID 53385875) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid
PubChem CID53385875
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C26H27F3N2O3/c1-4-20-17(8-6-10-24(32)33)7-5-9-21(20)19-14-30-25(31-15-19)18-11-12-23(34-16(2)3)22(13-18)26(27,28)29/h5,7,9,11-16H,4,6,8,10H2,1-3H3,(H,32,33)
InChIKeyHKHXMGKZZHOUTB-UHFFFAOYSA-N
XLogP6.59
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic 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 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid?
The IUPAC name of 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid (CID 53385875) is 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1.
What is the InChIKey of 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid?
The InChIKey is HKHXMGKZZHOUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-4-20-17(8-6-10-24(32)33)7-5-9-21(20)19-14-30-25(31-15-19)18-11-12-23(34-16(2)3)22(13-18)26(27,28)29/h5,7,9,11-16H,4,6,8,10H2,1-3H3,(H,32,33).
What are the key properties of 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid?
4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid has a molecular weight of 472.51 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid is sourced from PubChem (CID 53385875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).