4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine

C24H27F5N2O2S — CID 67116086

IUPAC4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine
SMILESCS(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)c(F)c2)CC1
InChIInChI=1S/C24H27F5N2O2S/c1-34(32)31-10-6-17(7-11-31)18-12-21(25)23(22(26)13-18)33-20-8-9-30(15-20)14-16-2-4-19(5-3-16)24(27,28)29/h2-5,12-13,17,20H,6-11,14-15H2,1H3
InChIKeyMGDSLTNATXEQTG-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.11
Rot. Bonds6

About 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine

4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine (PubChem CID 67116086) has the molecular formula C24H27F5N2O2S and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine
PubChem CID67116086
Molecular FormulaC24H27F5N2O2S
Molecular Weight502.55 g/mol
Exact Mass502.17
IUPAC Name4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine
SMILESCS(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)c(F)c2)CC1
InChIInChI=1S/C24H27F5N2O2S/c1-34(32)31-10-6-17(7-11-31)18-12-21(25)23(22(26)13-18)33-20-8-9-30(15-20)14-16-2-4-19(5-3-16)24(27,28)29/h2-5,12-13,17,20H,6-11,14-15H2,1H3
InChIKeyMGDSLTNATXEQTG-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
CID 51348652
2-tert-butyl-4-[4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 67116676
5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 51348509
3-(3,4-difluorophenoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 134790701
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyethanamine
CID 82689141
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
CID 167080859
6-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615105
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide
CID 162572308
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine?
The IUPAC name of 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine (CID 67116086) is 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine.
What is the SMILES notation for 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine?
The canonical SMILES for 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine is CS(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)cc4)C3)c(F)c2)CC1.
What is the InChIKey of 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine?
The InChIKey is MGDSLTNATXEQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N2O2S/c1-34(32)31-10-6-17(7-11-31)18-12-21(25)23(22(26)13-18)33-20-8-9-30(15-20)14-16-2-4-19(5-3-16)24(27,28)29/h2-5,12-13,17,20H,6-11,14-15H2,1H3.
What are the key properties of 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine?
4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine has a molecular weight of 502.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine is sourced from PubChem (CID 67116086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).