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

C27H26F3N3O5 — CID 11504671

IUPAC2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3N3O5/c1-15-12-19(10-11-21(15)38-26(2,3)25(35)36)37-14-22(34)32-20-13-31-24(33-23(20)16-4-5-16)17-6-8-18(9-7-17)27(28,29)30/h6-13,16H,4-5,14H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyLKQYTLBYWAHYJL-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.61
Rot. Bonds9

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

2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11504671) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11504671
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(OCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3N3O5/c1-15-12-19(10-11-21(15)38-26(2,3)25(35)36)37-14-22(34)32-20-13-31-24(33-23(20)16-4-5-16)17-6-8-18(9-7-17)27(28,29)30/h6-13,16H,4-5,14H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyLKQYTLBYWAHYJL-UHFFFAOYSA-N
XLogP5.61
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 11504671) is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(OCC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is LKQYTLBYWAHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-15-12-19(10-11-21(15)38-26(2,3)25(35)36)37-14-22(34)32-20-13-31-24(33-23(20)16-4-5-16)17-6-8-18(9-7-17)27(28,29)30/h6-13,16H,4-5,14H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11504671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).