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

C25H26BrF2N3O2 — CID 171535239

IUPACtert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C25H26BrF2N3O2/c1-25(2,3)33-24(32)30-19-6-8-31(9-7-19)23-20-12-16(26)4-5-22(20)29-14-21(23)15-10-17(27)13-18(28)11-15/h4-5,10-14,19H,6-9H2,1-3H3,(H,30,32)
InChIKeyOSZRMWYSOGRYEM-UHFFFAOYSA-N
MW518.40 g/mol
LogP6.44
Rot. Bonds3

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

tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (PubChem CID 171535239) has the molecular formula C25H26BrF2N3O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
PubChem CID171535239
Molecular FormulaC25H26BrF2N3O2
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Nametert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C25H26BrF2N3O2/c1-25(2,3)33-24(32)30-19-6-8-31(9-7-19)23-20-12-16(26)4-5-22(20)29-14-21(23)15-10-17(27)13-18(28)11-15/h4-5,10-14,19H,6-9H2,1-3H3,(H,30,32)
InChIKeyOSZRMWYSOGRYEM-UHFFFAOYSA-N
XLogP6.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 140837176
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
CID 176911231
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate
CID 178053414
tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 176911277
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[2-(2-aminoethylamino)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 171804636
methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 140836912
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (CID 171535239) is tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is OSZRMWYSOGRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N3O2/c1-25(2,3)33-24(32)30-19-6-8-31(9-7-19)23-20-12-16(26)4-5-22(20)29-14-21(23)15-10-17(27)13-18(28)11-15/h4-5,10-14,19H,6-9H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 518.40 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171535239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).