1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine

C25H29ClF3NO — CID 10151573

IUPAC1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine
SMILESFC(F)(F)c1ccc(COCC2CCN(CC3(c4ccc(Cl)cc4)CCC3)CC2)cc1
InChIInChI=1S/C25H29ClF3NO/c26-23-8-6-21(7-9-23)24(12-1-13-24)18-30-14-10-20(11-15-30)17-31-16-19-2-4-22(5-3-19)25(27,28)29/h2-9,20H,1,10-18H2
InChIKeyBKXFDINDRCNTDR-UHFFFAOYSA-N
MW451.96 g/mol
LogP6.71
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine

1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine (PubChem CID 10151573) has the molecular formula C25H29ClF3NO and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine
PubChem CID10151573
Molecular FormulaC25H29ClF3NO
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine
SMILESFC(F)(F)c1ccc(COCC2CCN(CC3(c4ccc(Cl)cc4)CCC3)CC2)cc1
InChIInChI=1S/C25H29ClF3NO/c26-23-8-6-21(7-9-23)24(12-1-13-24)18-30-14-10-20(11-15-30)17-31-16-19-2-4-22(5-3-19)25(27,28)29/h2-9,20H,1,10-18H2
InChIKeyBKXFDINDRCNTDR-UHFFFAOYSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine (CID 10151573) is 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine is FC(F)(F)c1ccc(COCC2CCN(CC3(c4ccc(Cl)cc4)CCC3)CC2)cc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine?
The InChIKey is BKXFDINDRCNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO/c26-23-8-6-21(7-9-23)24(12-1-13-24)18-30-14-10-20(11-15-30)17-31-16-19-2-4-22(5-3-19)25(27,28)29/h2-9,20H,1,10-18H2.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine?
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine has a molecular weight of 451.96 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]piperidine is sourced from PubChem (CID 10151573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).