tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate

C31H28F4N2O3 — CID 176911231

IUPACtert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Oc2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cc(F)cc(F)c4)cc23)C1
InChIInChI=1S/C31H28F4N2O3/c1-31(2,3)40-30(38)37-24-5-6-25(15-24)39-29-26-12-17(18-8-20(32)13-21(33)9-18)4-7-28(26)36-16-27(29)19-10-22(34)14-23(35)11-19/h4,7-14,16,24-25H,5-6,15H2,1-3H3,(H,37,38)/t24-,25+/m1/s1
InChIKeyIDDNOACINRFZRO-RPBOFIJWSA-N
MW552.57 g/mol
LogP7.95
Rot. Bonds5

About tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate (PubChem CID 176911231) has the molecular formula C31H28F4N2O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
PubChem CID176911231
Molecular FormulaC31H28F4N2O3
Molecular Weight552.57 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](Oc2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cc(F)cc(F)c4)cc23)C1
InChIInChI=1S/C31H28F4N2O3/c1-31(2,3)40-30(38)37-24-5-6-25(15-24)39-29-26-12-17(18-8-20(32)13-21(33)9-18)4-7-28(26)36-16-27(29)19-10-22(34)14-23(35)11-19/h4,7-14,16,24-25H,5-6,15H2,1-3H3,(H,37,38)/t24-,25+/m1/s1
InChIKeyIDDNOACINRFZRO-RPBOFIJWSA-N
XLogP7.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 171535239
tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 140837176
tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
[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-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692954
tert-butyl N-[3-[(5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 175870913
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
tert-butyl N-[4-[[3-(cyclopropanecarbonyl)-6-(2,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692903
tert-butyl N-[(1S,3R)-3-[(3-acetyl-2-methoxy-4-pyridinyl)oxy]cyclopentyl]carbamate
CID 170602428
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate (CID 176911231) is tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](Oc2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cc(F)cc(F)c4)cc23)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate?
The InChIKey is IDDNOACINRFZRO-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H28F4N2O3/c1-31(2,3)40-30(38)37-24-5-6-25(15-24)39-29-26-12-17(18-8-20(32)13-21(33)9-18)4-7-28(26)36-16-27(29)19-10-22(34)14-23(35)11-19/h4,7-14,16,24-25H,5-6,15H2,1-3H3,(H,37,38)/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate has a molecular weight of 552.57 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[3,6-bis(3,5-difluorophenyl)quinolin-4-yl]oxycyclopentyl]carbamate is sourced from PubChem (CID 176911231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).