2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid

C28H28F3N3O4 — CID 11598947

IUPAC2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(C)C(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-15-13-19(9-12-22(15)38-27(3,4)26(36)37)16(2)25(35)33-21-14-32-24(34-23(21)17-5-6-17)18-7-10-20(11-8-18)28(29,30)31/h7-14,16-17H,5-6H2,1-4H3,(H,33,35)(H,36,37)
InChIKeyVCGGUFJWUDYAPF-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.33
Rot. Bonds8

About 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11598947) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11598947
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(C)C(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H28F3N3O4/c1-15-13-19(9-12-22(15)38-27(3,4)26(36)37)16(2)25(35)33-21-14-32-24(34-23(21)17-5-6-17)18-7-10-20(11-8-18)28(29,30)31/h7-14,16-17H,5-6H2,1-4H3,(H,33,35)(H,36,37)
InChIKeyVCGGUFJWUDYAPF-UHFFFAOYSA-N
XLogP6.33
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294805
2-[2-(2-Hydroxyethoxy)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307593
2-Tert-butoxy-2-[2-chroman-6-yl-3-pyrimidin-4-yl-6-(trifluoromethyl)phenyl]acetic acid
CID 73673365
2-{4-[4-Cyclopropyl-2-(3-trifluoromethyl-phenyl)-pyrimidin-5-ylmethoxy]-2-methyl-phenoxy}-2-methyl-propionic acid
CID 11202571
2-[4-[[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 11364039
2-[4-[2-[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 11477538
2-[4-[[4-Cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 11488635
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-Methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid
CID 11518956
2-[4-[2-[[4-Cyclopropyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11519530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11598947) is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(C(C)C(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VCGGUFJWUDYAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-15-13-19(9-12-22(15)38-27(3,4)26(36)37)16(2)25(35)33-21-14-32-24(34-23(21)17-5-6-17)18-7-10-20(11-8-18)28(29,30)31/h7-14,16-17H,5-6H2,1-4H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 527.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).