4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine

C30H33F4N3O3S — CID 174557123

IUPAC4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)CC1)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C30H33F4N3O3S/c1-20(23-9-11-27(26(31)17-23)36(2)41(39)40)29(38)35-19-24-8-10-25(30(32,33)34)18-28(24)37-14-12-22(13-15-37)16-21-6-4-3-5-7-21/h3-11,17-18,20,22H,12-16,19H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyWJVQSPGYHORFPU-UHFFFAOYSA-N
MW591.67 g/mol
LogP6.30
Rot. Bonds9

About 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine

4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine (PubChem CID 174557123) has the molecular formula C30H33F4N3O3S and a molecular weight of 591.67 g/mol. Its IUPAC name is 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine
PubChem CID174557123
Molecular FormulaC30H33F4N3O3S
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Name4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)CC1)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C30H33F4N3O3S/c1-20(23-9-11-27(26(31)17-23)36(2)41(39)40)29(38)35-19-24-8-10-25(30(32,33)34)18-28(24)37-14-12-22(13-15-37)16-21-6-4-3-5-7-21/h3-11,17-18,20,22H,12-16,19H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyWJVQSPGYHORFPU-UHFFFAOYSA-N
XLogP6.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine (CID 174557123) is 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)CC1)c1ccc(N(C)S(=O)O)c(F)c1.
What is the InChIKey of 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine?
The InChIKey is WJVQSPGYHORFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N3O3S/c1-20(23-9-11-27(26(31)17-23)36(2)41(39)40)29(38)35-19-24-8-10-25(30(32,33)34)18-28(24)37-14-12-22(13-15-37)16-21-6-4-3-5-7-21/h3-11,17-18,20,22H,12-16,19H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine?
4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine has a molecular weight of 591.67 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 174557123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).