2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid

C28H32F3N3O3 — CID 10128489

IUPAC2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1
InChIInChI=1S/C28H32F3N3O3/c1-6-19-15-32-25(33-16-19)34(17-20-7-9-22(10-8-20)28(29,30)31)18-26(2,3)21-11-13-23(14-12-21)37-27(4,5)24(35)36/h7-16H,6,17-18H2,1-5H3,(H,35,36)
InChIKeyCGCBNHQESOKSFO-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.28
Rot. Bonds10

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 10128489) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
PubChem CID10128489
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1
InChIInChI=1S/C28H32F3N3O3/c1-6-19-15-32-25(33-16-19)34(17-20-7-9-22(10-8-20)28(29,30)31)18-26(2,3)21-11-13-23(14-12-21)37-27(4,5)24(35)36/h7-16H,6,17-18H2,1-5H3,(H,35,36)
InChIKeyCGCBNHQESOKSFO-UHFFFAOYSA-N
XLogP6.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid (CID 10128489) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CGCBNHQESOKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-6-19-15-32-25(33-16-19)34(17-20-7-9-22(10-8-20)28(29,30)31)18-26(2,3)21-11-13-23(14-12-21)37-27(4,5)24(35)36/h7-16H,6,17-18H2,1-5H3,(H,35,36).
What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 515.58 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10128489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).