methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate

C24H25F3N2O5 — CID 58376164

IUPACmethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H25F3N2O5/c1-23(2)13-16-11-18(24(25,26)27)17(20(30)33-3)12-19(16)29(21(23)31)10-9-28-22(32)34-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,28,32)
InChIKeyRUDAFHDIWMZYPJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.33
Rot. Bonds6

About methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate (PubChem CID 58376164) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
PubChem CID58376164
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Namemethyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H25F3N2O5/c1-23(2)13-16-11-18(24(25,26)27)17(20(30)33-3)12-19(16)29(21(23)31)10-9-28-22(32)34-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,28,32)
InChIKeyRUDAFHDIWMZYPJ-UHFFFAOYSA-N
XLogP4.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
CID 58376046
methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 123860804
[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
CID 175266176
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
CID 67331335
(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
CID 67333024
benzyl N-[2-[(2S)-6-[cyclohexyl(propan-2-yl)carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;methyl (2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-[(4-methoxyphenyl)methyl]-3-oxo-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 158251713
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate (CID 58376164) is methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate?
The InChIKey is RUDAFHDIWMZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(2)13-16-11-18(24(25,26)27)17(20(30)33-3)12-19(16)29(21(23)31)10-9-28-22(32)34-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,28,32).
What are the key properties of methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate?
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate is sourced from PubChem (CID 58376164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).