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

C16H24ClF2N3O2S — CID 122430659

IUPACtert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1nc(C(F)F)c(SCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C16H24ClF2N3O2S/c1-16(2,3)24-15(23)22-7-5-10(6-8-22)9-25-12-11(14(18)19)20-21(4)13(12)17/h10,14H,5-9H2,1-4H3
InChIKeySBCKLWTVHOLJFR-UHFFFAOYSA-N
MW395.90 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 122430659) has the molecular formula C16H24ClF2N3O2S and a molecular weight of 395.90 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID122430659
Molecular FormulaC16H24ClF2N3O2S
Molecular Weight395.90 g/mol
Exact Mass395.12
IUPAC Nametert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1nc(C(F)F)c(SCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C16H24ClF2N3O2S/c1-16(2,3)24-15(23)22-7-5-10(6-8-22)9-25-12-11(14(18)19)20-21(4)13(12)17/h10,14H,5-9H2,1-4H3
InChIKeySBCKLWTVHOLJFR-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate (CID 122430659) is tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate is Cn1nc(C(F)F)c(SCC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is SBCKLWTVHOLJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClF2N3O2S/c1-16(2,3)24-15(23)22-7-5-10(6-8-22)9-25-12-11(14(18)19)20-21(4)13(12)17/h10,14H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 395.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122430659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).