N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride

C19H26ClF5N4O5S — CID 161472394

IUPACN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ncc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C19H25F5N4O5S.ClH/c20-18(21,19(22,23)24)4-1-13-11-25-15(26-12-13)14-2-7-28(8-3-14)34(31,32)17(16(29)27-30)5-9-33-10-6-17;/h11-12,14,30H,1-10H2,(H,27,29);1H
InChIKeyJMHTYHJXAWOBJC-UHFFFAOYSA-N
MW552.95 g/mol
LogP2.59
Rot. Bonds7

About N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride

N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride (PubChem CID 161472394) has the molecular formula C19H26ClF5N4O5S and a molecular weight of 552.95 g/mol. Its IUPAC name is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
PubChem CID161472394
Molecular FormulaC19H26ClF5N4O5S
Molecular Weight552.95 g/mol
Exact Mass552.12
IUPAC NameN-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
SMILESCl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ncc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1
InChIInChI=1S/C19H25F5N4O5S.ClH/c20-18(21,19(22,23)24)4-1-13-11-25-15(26-12-13)14-2-7-28(8-3-14)34(31,32)17(16(29)27-30)5-9-33-10-6-17;/h11-12,14,30H,1-10H2,(H,27,29);1H
InChIKeyJMHTYHJXAWOBJC-UHFFFAOYSA-N
XLogP2.59
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride (CID 161472394) is N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride is Cl.O=C(NO)C1(S(=O)(=O)N2CCC(c3ncc(CCC(F)(F)C(F)(F)F)cn3)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
The InChIKey is JMHTYHJXAWOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5N4O5S.ClH/c20-18(21,19(22,23)24)4-1-13-11-25-15(26-12-13)14-2-7-28(8-3-14)34(31,32)17(16(29)27-30)5-9-33-10-6-17;/h11-12,14,30H,1-10H2,(H,27,29);1H.
What are the key properties of N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride?
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride has a molecular weight of 552.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrimidin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 161472394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).