1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride

C23H30Cl2F2N4O4S — CID 162334793

IUPAC1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cn1.Cl.Cl
InChIInChI=1S/C23H28F2N4O4S.2ClH/c1-22(24,25)9-8-17-14-27-20(15-26-17)16-2-6-19(7-3-16)34(32,33)23(21(30)28-31)10-12-29(13-11-23)18-4-5-18;;/h2-3,6-7,14-15,18,31H,4-5,8-13H2,1H3,(H,28,30);2*1H
InChIKeyQNDXPKDLCIQVEK-UHFFFAOYSA-N
MW567.49 g/mol
LogP3.85
Rot. Bonds8

About 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride

1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride (PubChem CID 162334793) has the molecular formula C23H30Cl2F2N4O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
PubChem CID162334793
Molecular FormulaC23H30Cl2F2N4O4S
Molecular Weight567.49 g/mol
Exact Mass566.13
IUPAC Name1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cn1.Cl.Cl
InChIInChI=1S/C23H28F2N4O4S.2ClH/c1-22(24,25)9-8-17-14-27-20(15-26-17)16-2-6-19(7-3-16)34(32,33)23(21(30)28-31)10-12-29(13-11-23)18-4-5-18;;/h2-3,6-7,14-15,18,31H,4-5,8-13H2,1H3,(H,28,30);2*1H
InChIKeyQNDXPKDLCIQVEK-UHFFFAOYSA-N
XLogP3.85
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 53.85
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'}

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Related Compounds

4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
CID 169425851
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CID 10481095
4-[4-[5-(2-cyclopropylethyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10410493
2,2-dimethylpropyl 1-cyclopropyl-4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623278
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623161
1-tert-butyl-N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10075568
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623162
4-[4-[5-(cyclopropylmethoxy)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10252300
1-ethyl-N-hydroxy-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 158345546
1-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxycyclopentane-1-carboxamide
CID 10411250
N-hydroxy-4-[4-[5-(4-methylpent-1-ynyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
CID 159072100
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
CID 158199687

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride (CID 162334793) is 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride is CC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cn1.Cl.Cl.
What is the InChIKey of 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?
The InChIKey is QNDXPKDLCIQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O4S.2ClH/c1-22(24,25)9-8-17-14-27-20(15-26-17)16-2-6-19(7-3-16)34(32,33)23(21(30)28-31)10-12-29(13-11-23)18-4-5-18;;/h2-3,6-7,14-15,18,31H,4-5,8-13H2,1H3,(H,28,30);2*1H.
What are the key properties of 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride?
1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride has a molecular weight of 567.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162334793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).