2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane

C18H19Cl2F3N2O3S2 — CID 142028058

IUPAC2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
SMILESCCl.O=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)csc1Cl
InChIInChI=1S/C17H16ClF3N2O3S2.CH3Cl/c18-15-14(16(24)22-25)13(9-27-15)28-23-7-5-12(6-8-23)26-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8H2,(H,22,24);1H3
InChIKeyQFDVQEPNPGRZOZ-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.94
Rot. Bonds5

About 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane

2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane (PubChem CID 142028058) has the molecular formula C18H19Cl2F3N2O3S2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane.

Molecular Properties

Compound Name2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
PubChem CID142028058
Molecular FormulaC18H19Cl2F3N2O3S2
Molecular Weight503.40 g/mol
Exact Mass502.02
IUPAC Name2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
SMILESCCl.O=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)csc1Cl
InChIInChI=1S/C17H16ClF3N2O3S2.CH3Cl/c18-15-14(16(24)22-25)13(9-27-15)28-23-7-5-12(6-8-23)26-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8H2,(H,22,24);1H3
InChIKeyQFDVQEPNPGRZOZ-UHFFFAOYSA-N
XLogP5.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
N-hydroxy-2,3-dimethoxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028119
N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide
CID 142028030
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfanyl-N-hydroxy-6-methoxybenzamide
CID 142096195
2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
CID 142028113
N-hydroxy-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028164
4-[5-amino-3-[4-(trifluoromethyl)phenoxy]pentoxy]-2-chloro-N-hydroxythiophene-3-carboxamide;chloromethane
CID 142028129
6-[2,3-dioxo-1-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]-N-hydroxy-2,3-dihydro-1,3-benzoxazole-7-carboxamide
CID 142206842
(2E)-N-methyl-2-(methylhydrazinylidene)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]acetamide
CID 89109679
3-[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylphenyl]oxetan-3-ol
CID 167117230
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane?
The IUPAC name of 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane (CID 142028058) is 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane.
What is the SMILES notation for 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane?
The canonical SMILES for 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane is CCl.O=C(NO)c1c(SN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)csc1Cl.
What is the InChIKey of 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane?
The InChIKey is QFDVQEPNPGRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S2.CH3Cl/c18-15-14(16(24)22-25)13(9-27-15)28-23-7-5-12(6-8-23)26-11-3-1-10(2-4-11)17(19,20)21;1-2/h1-4,9,12,25H,5-8H2,(H,22,24);1H3.
What are the key properties of 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane?
2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane has a molecular weight of 503.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane is sourced from PubChem (CID 142028058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).