1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine

C22H32F3NO — CID 155139233

IUPAC1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine
SMILESCC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H32F3NO/c1-21(2,19-3-5-20(6-4-19)22(23,24)25)11-14-26-12-7-17(8-13-26)18-9-15-27-16-10-18/h3-6,17-18H,7-16H2,1-2H3
InChIKeyDIOPRWGJEQFXNW-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine

1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine (PubChem CID 155139233) has the molecular formula C22H32F3NO and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine
PubChem CID155139233
Molecular FormulaC22H32F3NO
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine
SMILESCC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H32F3NO/c1-21(2,19-3-5-20(6-4-19)22(23,24)25)11-14-26-12-7-17(8-13-26)18-9-15-27-16-10-18/h3-6,17-18H,7-16H2,1-2H3
InChIKeyDIOPRWGJEQFXNW-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine?
The IUPAC name of 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine (CID 155139233) is 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine.
What is the SMILES notation for 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine?
The canonical SMILES for 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine is CC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine?
The InChIKey is DIOPRWGJEQFXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO/c1-21(2,19-3-5-20(6-4-19)22(23,24)25)11-14-26-12-7-17(8-13-26)18-9-15-27-16-10-18/h3-6,17-18H,7-16H2,1-2H3.
What are the key properties of 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine?
1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine has a molecular weight of 383.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(oxan-4-yl)piperidine is sourced from PubChem (CID 155139233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).