4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C33H32F3NOS — CID 24783165

IUPAC4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCSc1ccc(-c2ccc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H32F3NOS/c1-39-31-13-11-26(12-14-31)25-7-9-27(10-8-25)28-19-24(20-30(21-28)33(34,35)36)22-38-23-32(15-17-37-18-16-32)29-5-3-2-4-6-29/h2-14,19-21,37H,15-18,22-23H2,1H3
InChIKeyDNWGYZNXJHSFKG-UHFFFAOYSA-N
MW547.69 g/mol
LogP8.60
Rot. Bonds8

About 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 24783165) has the molecular formula C33H32F3NOS and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID24783165
Molecular FormulaC33H32F3NOS
Molecular Weight547.69 g/mol
Exact Mass547.22
IUPAC Name4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESCSc1ccc(-c2ccc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H32F3NOS/c1-39-31-13-11-26(12-14-31)25-7-9-27(10-8-25)28-19-24(20-30(21-28)33(34,35)36)22-38-23-32(15-17-37-18-16-32)29-5-3-2-4-6-29/h2-14,19-21,37H,15-18,22-23H2,1H3
InChIKeyDNWGYZNXJHSFKG-UHFFFAOYSA-N
XLogP8.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 24783165) is 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is CSc1ccc(-c2ccc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is DNWGYZNXJHSFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NOS/c1-39-31-13-11-26(12-14-31)25-7-9-27(10-8-25)28-19-24(20-30(21-28)33(34,35)36)22-38-23-32(15-17-37-18-16-32)29-5-3-2-4-6-29/h2-14,19-21,37H,15-18,22-23H2,1H3.
What are the key properties of 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 547.69 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 24783165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).