2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

C25H20F7NO4S — CID 71604111

IUPAC2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C25H20F7NO4S/c26-19-2-1-16-7-14(9-23(34)35)8-21(22(16)13-19)15-3-5-33(6-4-15)38(36,37)20-11-17(24(27,28)29)10-18(12-20)25(30,31)32/h1-2,7-8,10-13,15H,3-6,9H2,(H,34,35)
InChIKeyFQVXIERYNXXING-UHFFFAOYSA-N
MW563.49 g/mol
LogP6.21
Rot. Bonds5

About 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 71604111) has the molecular formula C25H20F7NO4S and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID71604111
Molecular FormulaC25H20F7NO4S
Molecular Weight563.49 g/mol
Exact Mass563.10
IUPAC Name2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C25H20F7NO4S/c26-19-2-1-16-7-14(9-23(34)35)8-21(22(16)13-19)15-3-5-33(6-4-15)38(36,37)20-11-17(24(27,28)29)10-18(12-20)25(30,31)32/h1-2,7-8,10-13,15H,3-6,9H2,(H,34,35)
InChIKeyFQVXIERYNXXING-UHFFFAOYSA-N
XLogP6.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (CID 71604111) is 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is FQVXIERYNXXING-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7NO4S/c26-19-2-1-16-7-14(9-23(34)35)8-21(22(16)13-19)15-3-5-33(6-4-15)38(36,37)20-11-17(24(27,28)29)10-18(12-20)25(30,31)32/h1-2,7-8,10-13,15H,3-6,9H2,(H,34,35).
What are the key properties of 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 563.49 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).