2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C22H24F3NO4S — CID 163370840

IUPAC2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(CN2C[C@H](CC(=O)O)C[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C22H24F3NO4S/c1-31(29,30)20-8-2-15(3-9-20)12-26-13-16(11-21(27)28)10-18(14-26)17-4-6-19(7-5-17)22(23,24)25/h2-9,16,18H,10-14H2,1H3,(H,27,28)/t16-,18+/m0/s1
InChIKeyXOLQWJQHHLXMMM-FUHWJXTLSA-N
MW455.50 g/mol
LogP4.19
Rot. Bonds6

About 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 163370840) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID163370840
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(CN2C[C@H](CC(=O)O)C[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C22H24F3NO4S/c1-31(29,30)20-8-2-15(3-9-20)12-26-13-16(11-21(27)28)10-18(14-26)17-4-6-19(7-5-17)22(23,24)25/h2-9,16,18H,10-14H2,1H3,(H,27,28)/t16-,18+/m0/s1
InChIKeyXOLQWJQHHLXMMM-FUHWJXTLSA-N
XLogP4.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 163370840) is 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CS(=O)(=O)c1ccc(CN2C[C@H](CC(=O)O)C[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is XOLQWJQHHLXMMM-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-31(29,30)20-8-2-15(3-9-20)12-26-13-16(11-21(27)28)10-18(14-26)17-4-6-19(7-5-17)22(23,24)25/h2-9,16,18H,10-14H2,1H3,(H,27,28)/t16-,18+/m0/s1.
What are the key properties of 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 455.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-1-[(4-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 163370840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).