tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

C27H35F2N3O4S — CID 58623188

IUPACtert-butyl 1-cyclopropyl-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)CCN(C4CC4)CC3)cc2)cn1
InChIInChI=1S/C27H35F2N3O4S/c1-25(2,3)36-24(33)27(13-15-32(16-14-27)21-7-8-21)37(34,35)22-9-5-19(6-10-22)23-18-30-20(17-31-23)11-12-26(4,28)29/h5-6,9-10,17-18,21H,7-8,11-16H2,1-4H3
InChIKeyOTOQRVPXHLLLLN-UHFFFAOYSA-N
MW535.66 g/mol
LogP4.84
Rot. Bonds8

About tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623188) has the molecular formula C27H35F2N3O4S and a molecular weight of 535.66 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623188
Molecular FormulaC27H35F2N3O4S
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC Nametert-butyl 1-cyclopropyl-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)CCN(C4CC4)CC3)cc2)cn1
InChIInChI=1S/C27H35F2N3O4S/c1-25(2,3)36-24(33)27(13-15-32(16-14-27)21-7-8-21)37(34,35)22-9-5-19(6-10-22)23-18-30-20(17-31-23)11-12-26(4,28)29/h5-6,9-10,17-18,21H,7-8,11-16H2,1-4H3
InChIKeyOTOQRVPXHLLLLN-UHFFFAOYSA-N
XLogP4.84
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098988
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-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414809
1-cyclopropyl-N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10481475
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623188) is tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-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)CCN(C4CC4)CC3)cc2)cn1.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is OTOQRVPXHLLLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O4S/c1-25(2,3)36-24(33)27(13-15-32(16-14-27)21-7-8-21)37(34,35)22-9-5-19(6-10-22)23-18-30-20(17-31-23)11-12-26(4,28)29/h5-6,9-10,17-18,21H,7-8,11-16H2,1-4H3.
What are the key properties of tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 535.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).