methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one

C30H31F3N2O4 — CID 170587752

IUPACmethyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
SMILESCOC(=O)CNC(=O)C(C)(C)C.Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12
InChIInChI=1S/C22H16F3NO.C8H15NO3/c1-13-7-5-10-15-14(13)9-6-11-16(15)19-20(22(23,24)25)17-8-3-4-12-18(17)26(2)21(19)27;1-8(2,3)7(11)9-5-6(10)12-4/h3-12H,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyZHNVTCPPTSRLGH-UHFFFAOYSA-N
MW540.58 g/mol
LogP6.01
Rot. Bonds3

About methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one

methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one (PubChem CID 170587752) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
PubChem CID170587752
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
SMILESCOC(=O)CNC(=O)C(C)(C)C.Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12
InChIInChI=1S/C22H16F3NO.C8H15NO3/c1-13-7-5-10-15-14(13)9-6-11-16(15)19-20(22(23,24)25)17-8-3-4-12-18(17)26(2)21(19)27;1-8(2,3)7(11)9-5-6(10)12-4/h3-12H,1-2H3;5H2,1-4H3,(H,9,11)
InChIKeyZHNVTCPPTSRLGH-UHFFFAOYSA-N
XLogP6.01
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-difluoroethyl)-1-methyl-3-(5-methylnaphthalen-1-yl)quinolin-2-one;ethane
CID 170588454
6-[2-(dimethylamino)ethyl]-1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
CID 170588709
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
N-[(1,2-dimethylindol-3-yl)methyl]-2,2-dimethylpropanamide
CID 110782396
(2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587532
3-[(2-fluoro-3-methylphenyl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-carbaldehyde;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 177030714
tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate
CID 177292291
1-methyl-3-[(3-methyl-2-phosphanylphenyl)methyl]-4-(trifluoromethyl)quinolin-2-one
CID 177030400
(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291903
(2S)-2-[[2,6-difluoro-4-(1-methylpyrrolidin-3-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291871
(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291902
(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170589195

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one (CID 170587752) is methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one is COC(=O)CNC(=O)C(C)(C)C.Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The InChIKey is ZHNVTCPPTSRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO.C8H15NO3/c1-13-7-5-10-15-14(13)9-6-11-16(15)19-20(22(23,24)25)17-8-3-4-12-18(17)26(2)21(19)27;1-8(2,3)7(11)9-5-6(10)12-4/h3-12H,1-2H3;5H2,1-4H3,(H,9,11).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one?
methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one has a molecular weight of 540.58 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)acetate;1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one is sourced from PubChem (CID 170587752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).