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

C26H24F3N3O4 — CID 11477538

IUPAC2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C26H24F3N3O4/c1-25(2,24(34)35)36-19-11-3-15(4-12-19)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-9-18(10-8-17)26(27,28)29/h3-4,7-12,14,16H,5-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyVUIPFWKMNDLDJE-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.46
Rot. Bonds8

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

2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11477538) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
PubChem CID11477538
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C26H24F3N3O4/c1-25(2,24(34)35)36-19-11-3-15(4-12-19)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-9-18(10-8-17)26(27,28)29/h3-4,7-12,14,16H,5-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyVUIPFWKMNDLDJE-UHFFFAOYSA-N
XLogP5.46
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[2-(4-methylphenyl)pyrimidin-5-yl]acetamide
CID 87050668
N-[4-(2-acetamidoanilino)-5-(trifluoromethyl)-2-pyridinyl]-2-(4-methoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 117076476
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)pyrimidin-5-yl]propanamide
CID 87050689
N-[2-acetamido-4-(2-aminopyrimidin-4-yl)phenyl]-2-phenoxyacetamide;2,2,2-trifluoroacetic acid
CID 117076895
2-[4-[2-[(5-Ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10128106
2-Methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11249497
2-[4-[[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 11364039
2-[3-[[2-[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]-methylamino]phenoxy]-2-methylpropanoic acid
CID 11489154
2-[4-[1-[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
2-[4-[2-[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 11504671
2-[4-[2-[[4-Cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11519530
2-[4-[4-[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-4-oxobutyl]phenoxy]-2-methylpropanoic acid
CID 11526563

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (CID 11477538) is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is VUIPFWKMNDLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-25(2,24(34)35)36-19-11-3-15(4-12-19)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-9-18(10-8-17)26(27,28)29/h3-4,7-12,14,16H,5-6,13H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 499.49 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-oxoethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11477538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).