3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid

C22H15ClF5NO4S — CID 23114555

IUPAC3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(Cl)cn1
InChIInChI=1S/C22H15ClF5NO4S/c23-18-11-29-14(4-8-20(30)31)10-16(18)21(17-9-13(24)3-7-19(17)25)34(32,33)15-5-1-12(2-6-15)22(26,27)28/h1-3,5-7,9-11,21H,4,8H2,(H,30,31)
InChIKeyDPYPPCDIEYTVEN-UHFFFAOYSA-N
MW519.88 g/mol
LogP5.61
Rot. Bonds7

About 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid

3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid (PubChem CID 23114555) has the molecular formula C22H15ClF5NO4S and a molecular weight of 519.88 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid
PubChem CID23114555
Molecular FormulaC22H15ClF5NO4S
Molecular Weight519.88 g/mol
Exact Mass519.03
IUPAC Name3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(Cl)cn1
InChIInChI=1S/C22H15ClF5NO4S/c23-18-11-29-14(4-8-20(30)31)10-16(18)21(17-9-13(24)3-7-19(17)25)34(32,33)15-5-1-12(2-6-15)22(26,27)28/h1-3,5-7,9-11,21H,4,8H2,(H,30,31)
InChIKeyDPYPPCDIEYTVEN-UHFFFAOYSA-N
XLogP5.61
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid (CID 23114555) is 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid is O=C(O)CCc1cc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(Cl)cn1.
What is the InChIKey of 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid?
The InChIKey is DPYPPCDIEYTVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5NO4S/c23-18-11-29-14(4-8-20(30)31)10-16(18)21(17-9-13(24)3-7-19(17)25)34(32,33)15-5-1-12(2-6-15)22(26,27)28/h1-3,5-7,9-11,21H,4,8H2,(H,30,31).
What are the key properties of 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid?
3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid has a molecular weight of 519.88 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(2,5-difluorophenyl)-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 23114555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).