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

C26H24F3N3O5 — CID 150642021

IUPAC2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(OC(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C26H24F3N3O5/c1-25(2,24(34)35)36-18-9-3-15(4-10-18)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-11-19(12-8-17)37-26(27,28)29/h3-4,7-12,14,16H,5-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyJACMQCKCOVLDAF-UHFFFAOYSA-N
MW515.49 g/mol
LogP5.34
Rot. Bonds9

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

2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 150642021) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
PubChem CID150642021
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(OC(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O
InChIInChI=1S/C26H24F3N3O5/c1-25(2,24(34)35)36-18-9-3-15(4-10-18)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-11-19(12-8-17)37-26(27,28)29/h3-4,7-12,14,16H,5-6,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyJACMQCKCOVLDAF-UHFFFAOYSA-N
XLogP5.34
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11628064
2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-N-methylacetamide
CID 141113132
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
2-[4-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123532725
CID 6331796
CID 6331796
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 52626231
2-(4-methoxyphenyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 46535725
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643450
N-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60506630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (CID 150642021) is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CC(=O)Nc2cnc(-c3ccc(OC(F)(F)F)cc3)nc2C2CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JACMQCKCOVLDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-25(2,24(34)35)36-18-9-3-15(4-10-18)13-21(33)31-20-14-30-23(32-22(20)16-5-6-16)17-7-11-19(12-8-17)37-26(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-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 515.49 g/mol, XLogP of 5.34, 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-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 150642021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).