tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

C24H31F2N3O4S — CID 58623185

IUPACtert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cn1
InChIInChI=1S/C24H31F2N3O4S/c1-22(2,3)33-21(30)24(11-13-27-14-12-24)34(31,32)19-7-5-17(6-8-19)20-16-28-18(15-29-20)9-10-23(4,25)26/h5-8,15-16,27H,9-14H2,1-4H3
InChIKeyWXHOKMJZGGZPSC-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623185) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623185
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC Nametert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cn1
InChIInChI=1S/C24H31F2N3O4S/c1-22(2,3)33-21(30)24(11-13-27-14-12-24)34(31,32)19-7-5-17(6-8-19)20-16-28-18(15-29-20)9-10-23(4,25)26/h5-8,15-16,27H,9-14H2,1-4H3
InChIKeyWXHOKMJZGGZPSC-UHFFFAOYSA-N
XLogP3.97
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10370267
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10390098
N-hydroxy-4-[4-[5-(3,3,3-trifluoropropyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10411874
1-ethyl-N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10413606
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414809
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10483043
4-({4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 11540461
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 11540462
N-hydroxy-4-({4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide Hydrochloride
CID 11613633
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 11613634
N-hydroxy-4-({4-[5-(4,4,4-trifluorobutyl)pyrazin-2-yl]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide Hydrochloride
CID 11720395
2-methyl-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 24856116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623185) is tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is CC(F)(F)CCc1cnc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is WXHOKMJZGGZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-22(2,3)33-21(30)24(11-13-27-14-12-24)34(31,32)19-7-5-17(6-8-19)20-16-28-18(15-29-20)9-10-23(4,25)26/h5-8,15-16,27H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).