1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid

C20H17F6NO4S — CID 45472651

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F6NO4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32(30,31)27-8-6-18(7-9-27,17(28)29)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,28,29)
InChIKeyQZKDGOXYTALFLK-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.53
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45472651) has the molecular formula C20H17F6NO4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID45472651
Molecular FormulaC20H17F6NO4S
Molecular Weight481.41 g/mol
Exact Mass481.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F6NO4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32(30,31)27-8-6-18(7-9-27,17(28)29)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,28,29)
InChIKeyQZKDGOXYTALFLK-UHFFFAOYSA-N
XLogP4.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 45472651) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is QZKDGOXYTALFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO4S/c21-19(22,23)14-10-15(20(24,25)26)12-16(11-14)32(30,31)27-8-6-18(7-9-27,17(28)29)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,28,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 481.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45472651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).