2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid

C27H26F3N3O4 — CID 11489154

IUPAC2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid
SMILESCN(C(=O)Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1)c1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C27H26F3N3O4/c1-26(2,25(35)36)37-21-6-4-5-20(14-21)33(3)22(34)13-18-15-31-24(32-23(18)16-7-8-16)17-9-11-19(12-10-17)27(28,29)30/h4-6,9-12,14-16H,7-8,13H2,1-3H3,(H,35,36)
InChIKeyUOFBWBDWCNTYCA-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.49
Rot. Bonds8

About 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 11489154) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID11489154
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid
SMILESCN(C(=O)Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1)c1cccc(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C27H26F3N3O4/c1-26(2,25(35)36)37-21-6-4-5-20(14-21)33(3)22(34)13-18-15-31-24(32-23(18)16-7-8-16)17-9-11-19(12-10-17)27(28,29)30/h4-6,9-12,14-16H,7-8,13H2,1-3H3,(H,35,36)
InChIKeyUOFBWBDWCNTYCA-UHFFFAOYSA-N
XLogP5.49
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]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-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid (CID 11489154) is 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid is CN(C(=O)Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1C1CC1)c1cccc(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is UOFBWBDWCNTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-26(2,25(35)36)37-21-6-4-5-20(14-21)33(3)22(34)13-18-15-31-24(32-23(18)16-7-8-16)17-9-11-19(12-10-17)27(28,29)30/h4-6,9-12,14-16H,7-8,13H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 513.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11489154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).