tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate

C24H25F3N2O5 — CID 168825312

IUPACtert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2cccnc2c1C(O)CO
InChIInChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(32)29-12-15-11-18(14-6-8-16(9-7-14)33-24(25,26)27)17-5-4-10-28-21(17)20(15)19(31)13-30/h4-11,19,30-31H,12-13H2,1-3H3,(H,29,32)
InChIKeyXBGHFGGHXGEBTK-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate

tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate (PubChem CID 168825312) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
PubChem CID168825312
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Nametert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2cccnc2c1C(O)CO
InChIInChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(32)29-12-15-11-18(14-6-8-16(9-7-14)33-24(25,26)27)17-5-4-10-28-21(17)20(15)19(31)13-30/h4-11,19,30-31H,12-13H2,1-3H3,(H,29,32)
InChIKeyXBGHFGGHXGEBTK-UHFFFAOYSA-N
XLogP4.85
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
[7-(methylaminomethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-8-yl]methanol
CID 168905566
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-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
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-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate (CID 168825312) is tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2cccnc2c1C(O)CO.
What is the InChIKey of tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate?
The InChIKey is XBGHFGGHXGEBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(2,3)34-22(32)29-12-15-11-18(14-6-8-16(9-7-14)33-24(25,26)27)17-5-4-10-28-21(17)20(15)19(31)13-30/h4-11,19,30-31H,12-13H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate?
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate has a molecular weight of 478.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate is sourced from PubChem (CID 168825312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).