2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C22H15Cl2F4NO3 — CID 57421281

IUPAC2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2ccc(Cl)c(C(=O)O)c2)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO3/c1-11(15-4-3-14(25)10-18(15)24)21(32,22(26,27)28)13-6-7-29-19(9-13)12-2-5-17(23)16(8-12)20(30)31/h2-11,32H,1H3,(H,30,31)
InChIKeyQYWRKZUNLJTRJS-UHFFFAOYSA-N
MW488.26 g/mol
LogP6.45
Rot. Bonds5

About 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 57421281) has the molecular formula C22H15Cl2F4NO3 and a molecular weight of 488.26 g/mol. Its IUPAC name is 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID57421281
Molecular FormulaC22H15Cl2F4NO3
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC Name2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2ccc(Cl)c(C(=O)O)c2)c1)C(F)(F)F
InChIInChI=1S/C22H15Cl2F4NO3/c1-11(15-4-3-14(25)10-18(15)24)21(32,22(26,27)28)13-6-7-29-19(9-13)12-2-5-17(23)16(8-12)20(30)31/h2-11,32H,1H3,(H,30,31)
InChIKeyQYWRKZUNLJTRJS-UHFFFAOYSA-N
XLogP6.45
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 57421281) is 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is CC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2ccc(Cl)c(C(=O)O)c2)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is QYWRKZUNLJTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4NO3/c1-11(15-4-3-14(25)10-18(15)24)21(32,22(26,27)28)13-6-7-29-19(9-13)12-2-5-17(23)16(8-12)20(30)31/h2-11,32H,1H3,(H,30,31).
What are the key properties of 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 488.26 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 57421281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).