(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate

C17H22F4N2O3S — CID 155108159

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(CO)C(F)(F)F)CC1)Sc1ccc(F)cc1
InChIInChI=1S/C17H22F4N2O3S/c1-22(27-14-4-2-13(18)3-5-14)10-12-6-8-23(9-7-12)16(25)26-15(11-24)17(19,20)21/h2-5,12,15,24H,6-11H2,1H3
InChIKeyBWHOAIUVTRGNBZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.54
Rot. Bonds6

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 155108159) has the molecular formula C17H22F4N2O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID155108159
Molecular FormulaC17H22F4N2O3S
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(CO)C(F)(F)F)CC1)Sc1ccc(F)cc1
InChIInChI=1S/C17H22F4N2O3S/c1-22(27-14-4-2-13(18)3-5-14)10-12-6-8-23(9-7-12)16(25)26-15(11-24)17(19,20)21/h2-5,12,15,24H,6-11H2,1H3
InChIKeyBWHOAIUVTRGNBZ-UHFFFAOYSA-N
XLogP3.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 126505648
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502765
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502877
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 86841431
2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 160942693
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506061
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate (CID 155108159) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(CO)C(F)(F)F)CC1)Sc1ccc(F)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is BWHOAIUVTRGNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3S/c1-22(27-14-4-2-13(18)3-5-14)10-12-6-8-23(9-7-12)16(25)26-15(11-24)17(19,20)21/h2-5,12,15,24H,6-11H2,1H3.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[[(4-fluorophenyl)sulfanyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155108159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).