2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid

C28H31ClF3N3O4 — CID 10196621

IUPAC2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)c(Cl)c2)nc1
InChIInChI=1S/C28H31ClF3N3O4/c1-6-18-14-33-25(34-15-18)35(16-19-7-10-21(11-8-19)38-28(30,31)32)17-26(2,3)20-9-12-23(22(29)13-20)39-27(4,5)24(36)37/h7-15H,6,16-17H2,1-5H3,(H,36,37)
InChIKeyRASOSORYJFZAGT-UHFFFAOYSA-N
MW566.02 g/mol
LogP6.82
Rot. Bonds11

About 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 10196621) has the molecular formula C28H31ClF3N3O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
PubChem CID10196621
Molecular FormulaC28H31ClF3N3O4
Molecular Weight566.02 g/mol
Exact Mass565.20
IUPAC Name2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)c(Cl)c2)nc1
InChIInChI=1S/C28H31ClF3N3O4/c1-6-18-14-33-25(34-15-18)35(16-19-7-10-21(11-8-19)38-28(30,31)32)17-26(2,3)20-9-12-23(22(29)13-20)39-27(4,5)24(36)37/h7-15H,6,16-17H2,1-5H3,(H,36,37)
InChIKeyRASOSORYJFZAGT-UHFFFAOYSA-N
XLogP6.82
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]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-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid (CID 10196621) is 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)c(Cl)c2)nc1.
What is the InChIKey of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is RASOSORYJFZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O4/c1-6-18-14-33-25(34-15-18)35(16-19-7-10-21(11-8-19)38-28(30,31)32)17-26(2,3)20-9-12-23(22(29)13-20)39-27(4,5)24(36)37/h7-15H,6,16-17H2,1-5H3,(H,36,37).
What are the key properties of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 566.02 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10196621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).