4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

C20H28ClF4N3O5S — CID 169427121

IUPAC4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(CCCC(F)(F)F)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H27F4N3O5S.ClH/c21-17-14-16(4-3-15(17)2-1-5-20(22,23)24)26-8-10-27(11-9-26)33(30,31)19(18(28)25-29)6-12-32-13-7-19;/h3-4,14,29H,1-2,5-13H2,(H,25,28);1H
InChIKeyKXTMTGHSAISCAH-UHFFFAOYSA-N
MW533.97 g/mol
LogP2.64
Rot. Bonds7

About 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride

4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (PubChem CID 169427121) has the molecular formula C20H28ClF4N3O5S and a molecular weight of 533.97 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
PubChem CID169427121
Molecular FormulaC20H28ClF4N3O5S
Molecular Weight533.97 g/mol
Exact Mass533.14
IUPAC Name4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(CCCC(F)(F)F)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C20H27F4N3O5S.ClH/c21-17-14-16(4-3-15(17)2-1-5-20(22,23)24)26-8-10-27(11-9-26)33(30,31)19(18(28)25-29)6-12-32-13-7-19;/h3-4,14,29H,1-2,5-13H2,(H,25,28);1H
InChIKeyKXTMTGHSAISCAH-UHFFFAOYSA-N
XLogP2.64
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride (CID 169427121) is 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCN(c3ccc(CCCC(F)(F)F)c(F)c3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
The InChIKey is KXTMTGHSAISCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N3O5S.ClH/c21-17-14-16(4-3-15(17)2-1-5-20(22,23)24)26-8-10-27(11-9-26)33(30,31)19(18(28)25-29)6-12-32-13-7-19;/h3-4,14,29H,1-2,5-13H2,(H,25,28);1H.
What are the key properties of 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride?
4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride has a molecular weight of 533.97 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-(4,4,4-trifluorobutyl)phenyl]piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 169427121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).