2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

C26H27ClF3N3O4 — CID 10239614

IUPAC2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)c(Cl)c2)nc1
InChIInChI=1S/C26H27ClF3N3O4/c1-4-17-12-31-24(32-13-17)33(14-18-5-8-20(9-6-18)37-26(28,29)30)16-25(2,3)19-7-10-22(21(27)11-19)36-15-23(34)35/h5-13H,4,14-16H2,1-3H3,(H,34,35)
InChIKeyLRIXPMKOENCRIM-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.04
Rot. Bonds11

About 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (PubChem CID 10239614) has the molecular formula C26H27ClF3N3O4 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
PubChem CID10239614
Molecular FormulaC26H27ClF3N3O4
Molecular Weight537.97 g/mol
Exact Mass537.16
IUPAC Name2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)c(Cl)c2)nc1
InChIInChI=1S/C26H27ClF3N3O4/c1-4-17-12-31-24(32-13-17)33(14-18-5-8-20(9-6-18)37-26(28,29)30)16-25(2,3)19-7-10-22(21(27)11-19)36-15-23(34)35/h5-13H,4,14-16H2,1-3H3,(H,34,35)
InChIKeyLRIXPMKOENCRIM-UHFFFAOYSA-N
XLogP6.04
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 ≤ 56.04
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-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (CID 10239614) is 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)c(Cl)c2)nc1.
What is the InChIKey of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The InChIKey is LRIXPMKOENCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4/c1-4-17-12-31-24(32-13-17)33(14-18-5-8-20(9-6-18)37-26(28,29)30)16-25(2,3)19-7-10-22(21(27)11-19)36-15-23(34)35/h5-13H,4,14-16H2,1-3H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
2-[2-chloro-4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid has a molecular weight of 537.97 g/mol, XLogP of 6.04, 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-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).