tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate

C27H31BrF2N4O2 — CID 171535176

IUPACtert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C27H31BrF2N4O2/c1-27(2,3)36-26(35)32-9-8-31-21-6-10-34(11-7-21)25-22-14-18(28)4-5-24(22)33-16-23(25)17-12-19(29)15-20(30)13-17/h4-5,12-16,21,31H,6-11H2,1-3H3,(H,32,35)
InChIKeyHLRPGXAPJVVFNA-UHFFFAOYSA-N
MW561.47 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate (PubChem CID 171535176) has the molecular formula C27H31BrF2N4O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate
PubChem CID171535176
Molecular FormulaC27H31BrF2N4O2
Molecular Weight561.47 g/mol
Exact Mass560.16
IUPAC Nametert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C27H31BrF2N4O2/c1-27(2,3)36-26(35)32-9-8-31-21-6-10-34(11-7-21)25-22-14-18(28)4-5-24(22)33-16-23(25)17-12-19(29)15-20(30)13-17/h4-5,12-16,21,31H,6-11H2,1-3H3,(H,32,35)
InChIKeyHLRPGXAPJVVFNA-UHFFFAOYSA-N
XLogP6.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate (CID 171535176) is tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate?
The InChIKey is HLRPGXAPJVVFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrF2N4O2/c1-27(2,3)36-26(35)32-9-8-31-21-6-10-34(11-7-21)25-22-14-18(28)4-5-24(22)33-16-23(25)17-12-19(29)15-20(30)13-17/h4-5,12-16,21,31H,6-11H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate has a molecular weight of 561.47 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 171535176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).