3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid

C18H16Cl2F3NO3 — CID 25254451

IUPAC3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid
SMILESCC(c1ccc(CCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO3/c1-10(13-4-2-11(8-14(13)19)3-5-16(25)26)17(27,18(21,22)23)12-6-7-24-15(20)9-12/h2,4,6-10,27H,3,5H2,1H3,(H,25,26)
InChIKeyWNQUHNVXHYDISG-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.96
Rot. Bonds6

About 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid

3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid (PubChem CID 25254451) has the molecular formula C18H16Cl2F3NO3 and a molecular weight of 422.23 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid
PubChem CID25254451
Molecular FormulaC18H16Cl2F3NO3
Molecular Weight422.23 g/mol
Exact Mass421.05
IUPAC Name3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid
SMILESCC(c1ccc(CCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H16Cl2F3NO3/c1-10(13-4-2-11(8-14(13)19)3-5-16(25)26)17(27,18(21,22)23)12-6-7-24-15(20)9-12/h2,4,6-10,27H,3,5H2,1H3,(H,25,26)
InChIKeyWNQUHNVXHYDISG-UHFFFAOYSA-N
XLogP4.96
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid (CID 25254451) is 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid is CC(c1ccc(CCC(=O)O)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid?
The InChIKey is WNQUHNVXHYDISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO3/c1-10(13-4-2-11(8-14(13)19)3-5-16(25)26)17(27,18(21,22)23)12-6-7-24-15(20)9-12/h2,4,6-10,27H,3,5H2,1H3,(H,25,26).
What are the key properties of 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid?
3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid has a molecular weight of 422.23 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25254451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).