1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride

C40H46ClF10N3O9S — CID 158570862

IUPAC1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(OCC(F)(F)F)cc3)CC2)CCN(C2CC2)CC1.O=Cc1ccc(F)cc1.O=Cc1ccc(OCC(F)(F)F)cc1.OCC(F)(F)F
InChIInChI=1S/C22H30F3N3O5S.C9H7F3O2.C7H5FO.C2H3F3O.ClH/c23-22(24,25)15-33-19-5-1-16(2-6-19)17-7-11-28(12-8-17)34(31,32)21(20(29)26-30)9-13-27(14-10-21)18-3-4-18;10-9(11,12)6-14-8-3-1-7(5-13)2-4-8;8-7-3-1-6(5-9)2-4-7;3-2(4,5)1-6;/h1-2,5-6,17-18,30H,3-4,7-15H2,(H,26,29);1-5H,6H2;1-5H;6H,1H2;1H
InChIKeyAMXMZBPQTKJDNX-UHFFFAOYSA-N
MW970.32 g/mol
LogP7.68
Rot. Bonds11

About 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride

1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride (PubChem CID 158570862) has the molecular formula C40H46ClF10N3O9S and a molecular weight of 970.32 g/mol. Its IUPAC name is 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride
PubChem CID158570862
Molecular FormulaC40H46ClF10N3O9S
Molecular Weight970.32 g/mol
Exact Mass969.25
IUPAC Name1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(OCC(F)(F)F)cc3)CC2)CCN(C2CC2)CC1.O=Cc1ccc(F)cc1.O=Cc1ccc(OCC(F)(F)F)cc1.OCC(F)(F)F
InChIInChI=1S/C22H30F3N3O5S.C9H7F3O2.C7H5FO.C2H3F3O.ClH/c23-22(24,25)15-33-19-5-1-16(2-6-19)17-7-11-28(12-8-17)34(31,32)21(20(29)26-30)9-13-27(14-10-21)18-3-4-18;10-9(11,12)6-14-8-3-1-7(5-13)2-4-8;8-7-3-1-6(5-9)2-4-7;3-2(4,5)1-6;/h1-2,5-6,17-18,30H,3-4,7-15H2,(H,26,29);1-5H,6H2;1-5H;6H,1H2;1H
InChIKeyAMXMZBPQTKJDNX-UHFFFAOYSA-N
XLogP7.68
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.32
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride?
The IUPAC name of 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride (CID 158570862) is 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride?
The canonical SMILES for 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ccc(OCC(F)(F)F)cc3)CC2)CCN(C2CC2)CC1.O=Cc1ccc(F)cc1.O=Cc1ccc(OCC(F)(F)F)cc1.OCC(F)(F)F.
What is the InChIKey of 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride?
The InChIKey is AMXMZBPQTKJDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O5S.C9H7F3O2.C7H5FO.C2H3F3O.ClH/c23-22(24,25)15-33-19-5-1-16(2-6-19)17-7-11-28(12-8-17)34(31,32)21(20(29)26-30)9-13-27(14-10-21)18-3-4-18;10-9(11,12)6-14-8-3-1-7(5-13)2-4-8;8-7-3-1-6(5-9)2-4-7;3-2(4,5)1-6;/h1-2,5-6,17-18,30H,3-4,7-15H2,(H,26,29);1-5H,6H2;1-5H;6H,1H2;1H.
What are the key properties of 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride?
1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride has a molecular weight of 970.32 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]sulfonylpiperidine-4-carboxamide;4-fluorobenzaldehyde;2,2,2-trifluoroethanol;4-(2,2,2-trifluoroethoxy)benzaldehyde;hydrochloride is sourced from PubChem (CID 158570862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).