tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate

C23H34F2N4O3 — CID 166085395

IUPACtert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1c(F)cc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1F
InChIInChI=1S/C23H34F2N4O3/c1-23(2,3)32-22(31)29-8-6-16(7-9-29)27-10-12-28(13-11-27)17-14-18(24)20(19(25)15-17)21(30)26(4)5/h14-16H,6-13H2,1-5H3
InChIKeyQXAWKPXPJTUDJC-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 166085395) has the molecular formula C23H34F2N4O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID166085395
Molecular FormulaC23H34F2N4O3
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Nametert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1c(F)cc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1F
InChIInChI=1S/C23H34F2N4O3/c1-23(2,3)32-22(31)29-8-6-16(7-9-29)27-10-12-28(13-11-27)17-14-18(24)20(19(25)15-17)21(30)26(4)5/h14-16H,6-13H2,1-5H3
InChIKeyQXAWKPXPJTUDJC-UHFFFAOYSA-N
XLogP3.19
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-[2-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidine-1-carboxylate
CID 166030955
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 170185752
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-(6-amino-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
CID 142528304
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate (CID 166085395) is tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate is CN(C)C(=O)c1c(F)cc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is QXAWKPXPJTUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N4O3/c1-23(2,3)32-22(31)29-8-6-16(7-9-29)27-10-12-28(13-11-27)17-14-18(24)20(19(25)15-17)21(30)26(4)5/h14-16H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166085395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).