[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate

C22H17ClF3NO3 — CID 11503004

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(c1ccccc1Cl)C(O)c1cccnc1
InChIInChI=1S/C22H17ClF3NO3/c23-18-9-2-1-8-17(18)19(20(28)15-6-4-10-27-12-15)21(29)30-13-14-5-3-7-16(11-14)22(24,25)26/h1-12,19-20,28H,13H2
InChIKeyUIDFEKXVIDFZEX-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.31
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate

[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate (PubChem CID 11503004) has the molecular formula C22H17ClF3NO3 and a molecular weight of 435.83 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
PubChem CID11503004
Molecular FormulaC22H17ClF3NO3
Molecular Weight435.83 g/mol
Exact Mass435.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(c1ccccc1Cl)C(O)c1cccnc1
InChIInChI=1S/C22H17ClF3NO3/c23-18-9-2-1-8-17(18)19(20(28)15-6-4-10-27-12-15)21(29)30-13-14-5-3-7-16(11-14)22(24,25)26/h1-12,19-20,28H,13H2
InChIKeyUIDFEKXVIDFZEX-UHFFFAOYSA-N
XLogP5.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate (CID 11503004) is [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate is O=C(OCc1cccc(C(F)(F)F)c1)C(c1ccccc1Cl)C(O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The InChIKey is UIDFEKXVIDFZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO3/c23-18-9-2-1-8-17(18)19(20(28)15-6-4-10-27-12-15)21(29)30-13-14-5-3-7-16(11-14)22(24,25)26/h1-12,19-20,28H,13H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
[3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate has a molecular weight of 435.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 11503004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).