4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine

C21H21F6NO2S — CID 22922297

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine
SMILESO=S(=O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H21F6NO2S/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-31(29,30)14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2
InChIKeyFRLCDTDNQSACAE-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.96
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine

4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine (PubChem CID 22922297) has the molecular formula C21H21F6NO2S and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine
PubChem CID22922297
Molecular FormulaC21H21F6NO2S
Molecular Weight465.46 g/mol
Exact Mass465.12
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine
SMILESO=S(=O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H21F6NO2S/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-31(29,30)14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2
InChIKeyFRLCDTDNQSACAE-UHFFFAOYSA-N
XLogP4.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine (CID 22922297) is 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine is O=S(=O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1(c2ccccc2)CCNCC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine?
The InChIKey is FRLCDTDNQSACAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO2S/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-31(29,30)14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine?
4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine has a molecular weight of 465.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylmethyl]-4-phenylpiperidine is sourced from PubChem (CID 22922297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).