tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate

C18H27F2N3O4S — CID 122430663

IUPACtert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27F2N3O4S/c1-17(2,3)27-16(24)23-9-7-13(8-10-23)18(19,20)28(25,26)15-11-14(12-5-6-12)21-22(15)4/h11-13H,5-10H2,1-4H3
InChIKeyBGWHJZKDICKOEK-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate (PubChem CID 122430663) has the molecular formula C18H27F2N3O4S and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate
PubChem CID122430663
Molecular FormulaC18H27F2N3O4S
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27F2N3O4S/c1-17(2,3)27-16(24)23-9-7-13(8-10-23)18(19,20)28(25,26)15-11-14(12-5-6-12)21-22(15)4/h11-13H,5-10H2,1-4H3
InChIKeyBGWHJZKDICKOEK-UHFFFAOYSA-N
XLogP3.31
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-Cyclopropyl-2-methylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine;hydrochloride
CID 122424236
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
CID 122424237
4-[1-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
CID 122424242
4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424245
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424246
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
CID 122424257
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424260
4-[(1S)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424308
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
CID 122424363
Tert-butyl 4-[1-fluoro-1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylethyl]piperidine-1-carboxylate
CID 122424391
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
CID 122424409
Tert-butyl 4-[1-[5-(difluoromethyl)-2-methylpyrazol-3-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate (CID 122430663) is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate is Cn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate?
The InChIKey is BGWHJZKDICKOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4S/c1-17(2,3)27-16(24)23-9-7-13(8-10-23)18(19,20)28(25,26)15-11-14(12-5-6-12)21-22(15)4/h11-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122430663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).