1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol

C20H22F4N2O3S — CID 133326397

IUPAC1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=S(=O)(c1cc(F)ccc1NCc1ccccc1CN1CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O3S/c21-16-5-6-18(19(11-16)30(28,29)20(22,23)24)25-12-14-3-1-2-4-15(14)13-26-9-7-17(27)8-10-26/h1-6,11,17,25,27H,7-10,12-13H2
InChIKeyOXTUUBBKBUEVPH-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.69
Rot. Bonds6

About 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol

1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol (PubChem CID 133326397) has the molecular formula C20H22F4N2O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
PubChem CID133326397
Molecular FormulaC20H22F4N2O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC Name1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=S(=O)(c1cc(F)ccc1NCc1ccccc1CN1CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N2O3S/c21-16-5-6-18(19(11-16)30(28,29)20(22,23)24)25-12-14-3-1-2-4-15(14)13-26-9-7-17(27)8-10-26/h1-6,11,17,25,27H,7-10,12-13H2
InChIKeyOXTUUBBKBUEVPH-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol with MolForge

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Related Compounds

3-fluoro-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 111520313
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
1-[[2-[(2,4,5-trimethylphenyl)methylamino]phenyl]methyl]piperidin-4-ol
CID 111432948
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
[1-[[2-[(2,4-difluorophenyl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 111976965
1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
CID 133283161
1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133438068
1-[[2-[(cyclopropylmethylamino)methyl]phenyl]methyl]piperidin-4-ol
CID 111778142
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
2-(2,5-difluorophenyl)-N-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 71905638

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol (CID 133326397) is 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol is O=S(=O)(c1cc(F)ccc1NCc1ccccc1CN1CCC(O)CC1)C(F)(F)F.
What is the InChIKey of 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The InChIKey is OXTUUBBKBUEVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3S/c21-16-5-6-18(19(11-16)30(28,29)20(22,23)24)25-12-14-3-1-2-4-15(14)13-26-9-7-17(27)8-10-26/h1-6,11,17,25,27H,7-10,12-13H2.
What are the key properties of 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 446.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 133326397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).