tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate

C21H31BrF2N4O2 — CID 165371160

IUPACtert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1
InChIInChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyWBORIIQSDDSADA-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate (PubChem CID 165371160) has the molecular formula C21H31BrF2N4O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
PubChem CID165371160
Molecular FormulaC21H31BrF2N4O2
Molecular Weight489.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1
InChIInChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyWBORIIQSDDSADA-UHFFFAOYSA-N
XLogP4.25
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(5-bromo-2-pyridinyl)azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 156558767
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
ditert-butyl 2-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1,5-dicarboxylate
CID 46849962
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 2-(4-bromophenyl)-5-(5-bromo-2-pyridinyl)-1,2,5-triazepane-1-carboxylate
CID 59531439
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
2-[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-2,2-difluoroacetamide
CID 140574461
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate (CID 165371160) is tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate?
The InChIKey is WBORIIQSDDSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate has a molecular weight of 489.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate is sourced from PubChem (CID 165371160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).