1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide

C26H33F3N4O5S — CID 142952217

IUPAC1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide
SMILESCN(SON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1)C1(C(=O)NO)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N4O5S/c1-31(25(24(34)30-35)13-17-32(18-14-25)19-20-5-3-2-4-6-20)39-38-33-15-11-22(12-16-33)36-21-7-9-23(10-8-21)37-26(27,28)29/h2-10,22,35H,11-19H2,1H3,(H,30,34)
InChIKeyBMIYTWTXBPMSDU-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.40
Rot. Bonds10

About 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide

1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide (PubChem CID 142952217) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide
PubChem CID142952217
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide
SMILESCN(SON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1)C1(C(=O)NO)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N4O5S/c1-31(25(24(34)30-35)13-17-32(18-14-25)19-20-5-3-2-4-6-20)39-38-33-15-11-22(12-16-33)36-21-7-9-23(10-8-21)37-26(27,28)29/h2-10,22,35H,11-19H2,1H3,(H,30,34)
InChIKeyBMIYTWTXBPMSDU-UHFFFAOYSA-N
XLogP4.40
TPSA86.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide
CID 142009699
2-[1-benzyl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidin-4-yl]-N-hydroxyacetamide
CID 139931403
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
4,4-difluoro-3-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 134141837
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
N-hydroxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexane-1-carboxamide
CID 142009576
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011
1-benzyl-4-[bis[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 11497364
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide (CID 142952217) is 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide is CN(SON1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1)C1(C(=O)NO)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide?
The InChIKey is BMIYTWTXBPMSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O5S/c1-31(25(24(34)30-35)13-17-32(18-14-25)19-20-5-3-2-4-6-20)39-38-33-15-11-22(12-16-33)36-21-7-9-23(10-8-21)37-26(27,28)29/h2-10,22,35H,11-19H2,1H3,(H,30,34).
What are the key properties of 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide?
1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide is sourced from PubChem (CID 142952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).