tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate

C21H31BrF2N4O2 — CID 156866796

IUPACtert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCN(c3cc(Br)ccn3)CC2)CC1
InChIInChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-8-5-16(6-9-28)21(23,24)15-26-10-12-27(13-11-26)18-14-17(22)4-7-25-18/h4,7,14,16H,5-6,8-13,15H2,1-3H3
InChIKeyOFZFTIGRTARZQP-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate (PubChem CID 156866796) has the molecular formula C21H31BrF2N4O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate
PubChem CID156866796
Molecular FormulaC21H31BrF2N4O2
Molecular Weight489.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCN(c3cc(Br)ccn3)CC2)CC1
InChIInChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-8-5-16(6-9-28)21(23,24)15-26-10-12-27(13-11-26)18-14-17(22)4-7-25-18/h4,7,14,16H,5-6,8-13,15H2,1-3H3
InChIKeyOFZFTIGRTARZQP-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate (CID 156866796) is tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)CN2CCN(c3cc(Br)ccn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate?
The InChIKey is OFZFTIGRTARZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrF2N4O2/c1-20(2,3)30-19(29)28-8-5-16(6-9-28)21(23,24)15-26-10-12-27(13-11-26)18-14-17(22)4-7-25-18/h4,7,14,16H,5-6,8-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-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-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156866796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).