N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide

C21H30F3N3O5S — CID 142009699

IUPACN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide
SMILESCOCCN1CCC(SN2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C21H30F3N3O5S/c1-30-15-14-26-12-8-20(9-13-26,19(28)25-29)33-27-10-6-17(7-11-27)31-16-2-4-18(5-3-16)32-21(22,23)24/h2-5,17,29H,6-15H2,1H3,(H,25,28)
InChIKeyATBOEGDBKQROGI-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.06
Rot. Bonds9

About N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide

N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide (PubChem CID 142009699) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide
PubChem CID142009699
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC NameN-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide
SMILESCOCCN1CCC(SN2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C21H30F3N3O5S/c1-30-15-14-26-12-8-20(9-13-26,19(28)25-29)33-27-10-6-17(7-11-27)31-16-2-4-18(5-3-16)32-21(22,23)24/h2-5,17,29H,6-15H2,1H3,(H,25,28)
InChIKeyATBOEGDBKQROGI-UHFFFAOYSA-N
XLogP3.06
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-hydroxy-4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfanyloxane-4-carboxamide
CID 142009786
N-hydroxy-1-(2-methoxyethyl)-4-[4-(4-methylphenoxy)piperidin-1-yl]sulfonylpiperidine-4-carboxamide
CID 59989399
1-benzyl-N-hydroxy-4-[methyl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]oxysulfanylamino]piperidine-4-carboxamide
CID 142952217
N-hydroxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexane-1-carboxamide
CID 142009576
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 172742819
[4-[2-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415565
[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl] 1-(hydroxyamino)-1-oxo-2-phenylpropane-2-sulfinate
CID 18723095
[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-2-yl]carbamic acid
CID 67529467
N-hydroxy-1-(2-methoxyethyl)-4-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 142247511
N-hydroxy-1-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 158009034
N,2-dihydroxy-6-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylcyclohexa-1,5-diene-1-carboxamide
CID 142206895

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide (CID 142009699) is N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide is COCCN1CCC(SN2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)(C(=O)NO)CC1.
What is the InChIKey of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide?
The InChIKey is ATBOEGDBKQROGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O5S/c1-30-15-14-26-12-8-20(9-13-26,19(28)25-29)33-27-10-6-17(7-11-27)31-16-2-4-18(5-3-16)32-21(22,23)24/h2-5,17,29H,6-15H2,1H3,(H,25,28).
What are the key properties of N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide?
N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfanylpiperidine-4-carboxamide is sourced from PubChem (CID 142009699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).