4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C25H25F6N3O — CID 24785441

IUPAC4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCn1nc(C(F)(F)F)cc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N3O/c1-34-21(14-22(33-34)25(29,30)31)18-11-17(12-20(13-18)24(26,27)28)15-35-16-23(7-9-32-10-8-23)19-5-3-2-4-6-19/h2-6,11-14,32H,7-10,15-16H2,1H3
InChIKeyLBCSOUNHJBQPCT-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.96
Rot. Bonds6

About 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 24785441) has the molecular formula C25H25F6N3O and a molecular weight of 497.48 g/mol. Its IUPAC name is 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID24785441
Molecular FormulaC25H25F6N3O
Molecular Weight497.48 g/mol
Exact Mass497.19
IUPAC Name4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCn1nc(C(F)(F)F)cc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N3O/c1-34-21(14-22(33-34)25(29,30)31)18-11-17(12-20(13-18)24(26,27)28)15-35-16-23(7-9-32-10-8-23)19-5-3-2-4-6-19/h2-6,11-14,32H,7-10,15-16H2,1H3
InChIKeyLBCSOUNHJBQPCT-UHFFFAOYSA-N
XLogP5.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 24785441) is 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is Cn1nc(C(F)(F)F)cc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is LBCSOUNHJBQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O/c1-34-21(14-22(33-34)25(29,30)31)18-11-17(12-20(13-18)24(26,27)28)15-35-16-23(7-9-32-10-8-23)19-5-3-2-4-6-19/h2-6,11-14,32H,7-10,15-16H2,1H3.
What are the key properties of 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 497.48 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 24785441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).