2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C26H27ClF3N3O4 — CID 10311757

IUPAC2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C26H27ClF3N3O4/c1-4-17-14-31-24(32-15-17)33(16-19-5-8-20(9-6-19)36-26(28,29)30)12-11-18-7-10-22(21(27)13-18)37-25(2,3)23(34)35/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,34,35)
InChIKeyWMLYTHVQCFCWOB-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.08
Rot. Bonds11

About 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10311757) has the molecular formula C26H27ClF3N3O4 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10311757
Molecular FormulaC26H27ClF3N3O4
Molecular Weight537.97 g/mol
Exact Mass537.16
IUPAC Name2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C26H27ClF3N3O4/c1-4-17-14-31-24(32-15-17)33(16-19-5-8-20(9-6-19)36-26(28,29)30)12-11-18-7-10-22(21(27)13-18)37-25(2,3)23(34)35/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,34,35)
InChIKeyWMLYTHVQCFCWOB-UHFFFAOYSA-N
XLogP6.08
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10311757) is 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WMLYTHVQCFCWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4/c1-4-17-14-31-24(32-15-17)33(16-19-5-8-20(9-6-19)36-26(28,29)30)12-11-18-7-10-22(21(27)13-18)37-25(2,3)23(34)35/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 537.97 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10311757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).