1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)

C27H32F6N4O6S — CID 158141356

IUPAC1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3ccccc3)CC2)CCN(Cc2ccccc2)CC1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C23H30N4O4S.2C2HF3O/c28-22(24-29)23(11-13-25(14-12-23)19-20-7-3-1-4-8-20)32(30,31)27-17-15-26(16-18-27)21-9-5-2-6-10-21;2*3-2(4,5)1-6/h1-10,29H,11-19H2,(H,24,28);2*1H
InChIKeyFTZCQKLQQAUOCN-UHFFFAOYSA-N
MW654.63 g/mol
LogP3.17
Rot. Bonds6

About 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)

1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158141356) has the molecular formula C27H32F6N4O6S and a molecular weight of 654.63 g/mol. Its IUPAC name is 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

Compound Name1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)
PubChem CID158141356
Molecular FormulaC27H32F6N4O6S
Molecular Weight654.63 g/mol
Exact Mass654.19
IUPAC Name1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)
SMILESO=C(NO)C1(S(=O)(=O)N2CCN(c3ccccc3)CC2)CCN(Cc2ccccc2)CC1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C23H30N4O4S.2C2HF3O/c28-22(24-29)23(11-13-25(14-12-23)19-20-7-3-1-4-8-20)32(30,31)27-17-15-26(16-18-27)21-9-5-2-6-10-21;2*3-2(4,5)1-6/h1-10,29H,11-19H2,(H,24,28);2*1H
InChIKeyFTZCQKLQQAUOCN-UHFFFAOYSA-N
XLogP3.17
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)?
The IUPAC name of 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde) (CID 158141356) is 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde).
What is the SMILES notation for 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)?
The canonical SMILES for 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde) is O=C(NO)C1(S(=O)(=O)N2CCN(c3ccccc3)CC2)CCN(Cc2ccccc2)CC1.O=CC(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)?
The InChIKey is FTZCQKLQQAUOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S.2C2HF3O/c28-22(24-29)23(11-13-25(14-12-23)19-20-7-3-1-4-8-20)32(30,31)27-17-15-26(16-18-27)21-9-5-2-6-10-21;2*3-2(4,5)1-6/h1-10,29H,11-19H2,(H,24,28);2*1H.
What are the key properties of 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)?
1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 654.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).