tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate

C21H32F2N4O4S — CID 166097309

IUPACtert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)nc2)CC1
InChIInChI=1S/C21H32F2N4O4S/c1-20(2,3)31-19(28)25(4)16-7-11-27(12-8-16)32(29,30)17-5-6-18(24-15-17)26-13-9-21(22,23)10-14-26/h5-6,15-16H,7-14H2,1-4H3
InChIKeyROTZXVBFCURFSK-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 166097309) has the molecular formula C21H32F2N4O4S and a molecular weight of 474.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID166097309
Molecular FormulaC21H32F2N4O4S
Molecular Weight474.57 g/mol
Exact Mass474.21
IUPAC Nametert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)nc2)CC1
InChIInChI=1S/C21H32F2N4O4S/c1-20(2,3)31-19(28)25(4)16-7-11-27(12-8-16)32(29,30)17-5-6-18(24-15-17)26-13-9-21(22,23)10-14-26/h5-6,15-16H,7-14H2,1-4H3
InChIKeyROTZXVBFCURFSK-UHFFFAOYSA-N
XLogP3.34
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate (CID 166097309) is tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(N3CCC(F)(F)CC3)nc2)CC1.
What is the InChIKey of tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is ROTZXVBFCURFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O4S/c1-20(2,3)31-19(28)25(4)16-7-11-27(12-8-16)32(29,30)17-5-6-18(24-15-17)26-13-9-21(22,23)10-14-26/h5-6,15-16H,7-14H2,1-4H3.
What are the key properties of tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 474.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 166097309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).