3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

C16H13ClF3NO3 — CID 22261871

IUPAC3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1
InChIInChI=1S/C16H13ClF3NO3/c17-13-3-1-2-12(21-13)14(22)11(15(23)24)8-9-4-6-10(7-5-9)16(18,19)20/h1-7,11,14,22H,8H2,(H,23,24)
InChIKeyJQWNWZUUEHSATH-UHFFFAOYSA-N
MW359.73 g/mol
LogP3.73
Rot. Bonds5

About 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 22261871) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID22261871
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC Name3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1
InChIInChI=1S/C16H13ClF3NO3/c17-13-3-1-2-12(21-13)14(22)11(15(23)24)8-9-4-6-10(7-5-9)16(18,19)20/h1-7,11,14,22H,8H2,(H,23,24)
InChIKeyJQWNWZUUEHSATH-UHFFFAOYSA-N
XLogP3.73
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 87566254
1-(6-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 63555423
1-(6-chloro-2-pyridinyl)propane-1,2,3-triol
CID 170817344
ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593248
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
3-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 104571555
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 22261871) is 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(Cl)n1.
What is the InChIKey of 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is JQWNWZUUEHSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/c17-13-3-1-2-12(21-13)14(22)11(15(23)24)8-9-4-6-10(7-5-9)16(18,19)20/h1-7,11,14,22H,8H2,(H,23,24).
What are the key properties of 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 359.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridinyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 22261871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).