1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid

C22H22F3NO5S — CID 46938619

IUPAC1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C22H22F3NO5S/c23-22(24,25)15-1-5-17(6-2-15)31-18-7-9-19(10-8-18)32(29,30)21(20(27)28)11-13-26(14-12-21)16-3-4-16/h1-2,5-10,16H,3-4,11-14H2,(H,27,28)
InChIKeySHWNGOUWNAYEBG-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.35
Rot. Bonds6

About 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid

1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 46938619) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID46938619
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C22H22F3NO5S/c23-22(24,25)15-1-5-17(6-2-15)31-18-7-9-19(10-8-18)32(29,30)21(20(27)28)11-13-26(14-12-21)16-3-4-16/h1-2,5-10,16H,3-4,11-14H2,(H,27,28)
InChIKeySHWNGOUWNAYEBG-UHFFFAOYSA-N
XLogP4.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 46938619) is 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is SHWNGOUWNAYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c23-22(24,25)15-1-5-17(6-2-15)31-18-7-9-19(10-8-18)32(29,30)21(20(27)28)11-13-26(14-12-21)16-3-4-16/h1-2,5-10,16H,3-4,11-14H2,(H,27,28).
What are the key properties of 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 469.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 46938619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).