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

C17H27F2N3O2S — CID 159754878

IUPAC1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
SMILESCCCCN1CCC(C(F)(F)S(=O)(=O)c2cc(C3CC3)nn2C)CC1
InChIInChI=1S/C17H27F2N3O2S/c1-3-4-9-22-10-7-14(8-11-22)17(18,19)25(23,24)16-12-15(13-5-6-13)20-21(16)2/h12-14H,3-11H2,1-2H3
InChIKeyNECZQDQRVMXEAN-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.18
Rot. Bonds7

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

1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine (PubChem CID 159754878) has the molecular formula C17H27F2N3O2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine.

Molecular Properties

Compound Name1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
PubChem CID159754878
Molecular FormulaC17H27F2N3O2S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
SMILESCCCCN1CCC(C(F)(F)S(=O)(=O)c2cc(C3CC3)nn2C)CC1
InChIInChI=1S/C17H27F2N3O2S/c1-3-4-9-22-10-7-14(8-11-22)17(18,19)25(23,24)16-12-15(13-5-6-13)20-21(16)2/h12-14H,3-11H2,1-2H3
InChIKeyNECZQDQRVMXEAN-UHFFFAOYSA-N
XLogP3.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The IUPAC name of 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine (CID 159754878) is 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine.
What is the SMILES notation for 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The canonical SMILES for 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine is CCCCN1CCC(C(F)(F)S(=O)(=O)c2cc(C3CC3)nn2C)CC1.
What is the InChIKey of 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The InChIKey is NECZQDQRVMXEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2S/c1-3-4-9-22-10-7-14(8-11-22)17(18,19)25(23,24)16-12-15(13-5-6-13)20-21(16)2/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine has a molecular weight of 375.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine is sourced from PubChem (CID 159754878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).