benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

C22H23F3N2O3 — CID 118673157

IUPACbenzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccccc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1CC(F)(F)F
InChIInChI=1S/C22H23F3N2O3/c1-14-19(12-22(23,24)25)27(15(2)28)18-11-7-6-10-17(18)20(14)26-21(29)30-13-16-8-4-3-5-9-16/h3-11,14,19-20H,12-13H2,1-2H3,(H,26,29)/t14-,19-,20+/m0/s1
InChIKeyDENGRXLIWDGUGZ-PNHOKKKMSA-N
MW420.43 g/mol
LogP4.98
Rot. Bonds4

About benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 118673157) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID118673157
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namebenzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccccc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1CC(F)(F)F
InChIInChI=1S/C22H23F3N2O3/c1-14-19(12-22(23,24)25)27(15(2)28)18-11-7-6-10-17(18)20(14)26-21(29)30-13-16-8-4-3-5-9-16/h3-11,14,19-20H,12-13H2,1-2H3,(H,26,29)/t14-,19-,20+/m0/s1
InChIKeyDENGRXLIWDGUGZ-PNHOKKKMSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
[(2S,3R)-1-acetyl-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-1,7-naphthyridin-8-yl] trifluoromethanesulfonate
CID 129081280
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 68918237
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
CID 130202647
1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 131745647
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 118673157) is benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccccc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1CC(F)(F)F.
What is the InChIKey of benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is DENGRXLIWDGUGZ-PNHOKKKMSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-14-19(12-22(23,24)25)27(15(2)28)18-11-7-6-10-17(18)20(14)26-21(29)30-13-16-8-4-3-5-9-16/h3-11,14,19-20H,12-13H2,1-2H3,(H,26,29)/t14-,19-,20+/m0/s1.
What are the key properties of benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 420.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 118673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).