tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate

C24H23F3N2O3 — CID 168825420

IUPACtert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
SMILESC=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C24H23F3N2O3/c1-5-18-16(14-29-22(30)32-23(2,3)4)13-20(21-19(18)7-6-12-28-21)15-8-10-17(11-9-15)31-24(25,26)27/h5-13H,1,14H2,2-4H3,(H,29,30)
InChIKeyFYQWRNVCMSDYRB-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.47
Rot. Bonds5

About tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate (PubChem CID 168825420) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
PubChem CID168825420
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Nametert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
SMILESC=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2ncccc12
InChIInChI=1S/C24H23F3N2O3/c1-5-18-16(14-29-22(30)32-23(2,3)4)13-20(21-19(18)7-6-12-28-21)15-8-10-17(11-9-15)31-24(25,26)27/h5-13H,1,14H2,2-4H3,(H,29,30)
InChIKeyFYQWRNVCMSDYRB-UHFFFAOYSA-N
XLogP6.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
tert-butyl N-[[7-(N'-hydroxycarbamimidoyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-6-yl]methyl]carbamate
CID 174081635
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
[7-(methylaminomethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-8-yl]methanol
CID 168905566
tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905080
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate (CID 168825420) is tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate is C=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2ncccc12.
What is the InChIKey of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate?
The InChIKey is FYQWRNVCMSDYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-5-18-16(14-29-22(30)32-23(2,3)4)13-20(21-19(18)7-6-12-28-21)15-8-10-17(11-9-15)31-24(25,26)27/h5-13H,1,14H2,2-4H3,(H,29,30).
What are the key properties of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate?
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate has a molecular weight of 444.45 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate is sourced from PubChem (CID 168825420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).