2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid

C23H22F4N2O2S — CID 146667423

IUPAC2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(Sc3ccc(C(F)(F)F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H22F4N2O2S/c1-14-22(19-12-17(24)4-7-20(19)29(14)13-21(30)31)15-8-10-28(11-9-15)32-18-5-2-16(3-6-18)23(25,26)27/h2-7,12,15H,8-11,13H2,1H3,(H,30,31)
InChIKeyXGLJYXBDABSABY-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.08
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 146667423) has the molecular formula C23H22F4N2O2S and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
PubChem CID146667423
Molecular FormulaC23H22F4N2O2S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC Name2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(Sc3ccc(C(F)(F)F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H22F4N2O2S/c1-14-22(19-12-17(24)4-7-20(19)29(14)13-21(30)31)15-8-10-28(11-9-15)32-18-5-2-16(3-6-18)23(25,26)27/h2-7,12,15H,8-11,13H2,1H3,(H,30,31)
InChIKeyXGLJYXBDABSABY-UHFFFAOYSA-N
XLogP6.08
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid (CID 146667423) is 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid is Cc1c(C2CCN(Sc3ccc(C(F)(F)F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is XGLJYXBDABSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2S/c1-14-22(19-12-17(24)4-7-20(19)29(14)13-21(30)31)15-8-10-28(11-9-15)32-18-5-2-16(3-6-18)23(25,26)27/h2-7,12,15H,8-11,13H2,1H3,(H,30,31).
What are the key properties of 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 466.50 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 146667423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).