1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine

C30H33F4N3O3S — CID 175257459

IUPAC1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine
SMILESCN(c1ccc(C(CCc2ccc(C(F)(F)F)cc2N2CCC(Cc3ccccc3)CC2)C(N)=O)cc1F)S(=O)O
InChIInChI=1S/C30H33F4N3O3S/c1-36(41(39)40)27-12-9-23(18-26(27)31)25(29(35)38)11-8-22-7-10-24(30(32,33)34)19-28(22)37-15-13-21(14-16-37)17-20-5-3-2-4-6-20/h2-7,9-10,12,18-19,21,25H,8,11,13-17H2,1H3,(H2,35,38)(H,39,40)
InChIKeyVWFWCRULXGMAFI-UHFFFAOYSA-N
MW591.67 g/mol
LogP6.08
Rot. Bonds10

About 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine

1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine (PubChem CID 175257459) has the molecular formula C30H33F4N3O3S and a molecular weight of 591.67 g/mol. Its IUPAC name is 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine.

Molecular Properties

Compound Name1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine
PubChem CID175257459
Molecular FormulaC30H33F4N3O3S
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Name1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine
SMILESCN(c1ccc(C(CCc2ccc(C(F)(F)F)cc2N2CCC(Cc3ccccc3)CC2)C(N)=O)cc1F)S(=O)O
InChIInChI=1S/C30H33F4N3O3S/c1-36(41(39)40)27-12-9-23(18-26(27)31)25(29(35)38)11-8-22-7-10-24(30(32,33)34)19-28(22)37-15-13-21(14-16-37)17-20-5-3-2-4-6-20/h2-7,9-10,12,18-19,21,25H,8,11,13-17H2,1H3,(H2,35,38)(H,39,40)
InChIKeyVWFWCRULXGMAFI-UHFFFAOYSA-N
XLogP6.08
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]piperidine
CID 174557123
1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 174556930
3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine
CID 174556895
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194341
3-(4-benzylpiperidin-1-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 28818263
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585
1-[4-(4-benzylpiperidin-1-yl)naphthalen-1-yl]-1-[2-(3,4-dichlorophenyl)butyl]urea
CID 67721825
4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
CID 43346322
4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
CID 174571701
1-[3-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoxalin-1-yl]ethanone
CID 15526300
2-[[1-(2-fluorophenyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 110161347

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine?
The IUPAC name of 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine (CID 175257459) is 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine.
What is the SMILES notation for 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine?
The canonical SMILES for 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine is CN(c1ccc(C(CCc2ccc(C(F)(F)F)cc2N2CCC(Cc3ccccc3)CC2)C(N)=O)cc1F)S(=O)O.
What is the InChIKey of 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine?
The InChIKey is VWFWCRULXGMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N3O3S/c1-36(41(39)40)27-12-9-23(18-26(27)31)25(29(35)38)11-8-22-7-10-24(30(32,33)34)19-28(22)37-15-13-21(14-16-37)17-20-5-3-2-4-6-20/h2-7,9-10,12,18-19,21,25H,8,11,13-17H2,1H3,(H2,35,38)(H,39,40).
What are the key properties of 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine?
1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine has a molecular weight of 591.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-5-(trifluoromethyl)phenyl]-4-benzylpiperidine is sourced from PubChem (CID 175257459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).