3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C29H27F3N2O3 — CID 170588088

IUPAC3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(CCC(=O)O)cccc23)c(C(F)(F)F)c2cc(CCN3CCC3)ccc21
InChIInChI=1S/C29H27F3N2O3/c1-33-24-11-9-18(13-16-34-14-4-15-34)17-23(24)27(29(30,31)32)26(28(33)37)22-8-3-6-20-19(10-12-25(35)36)5-2-7-21(20)22/h2-3,5-9,11,17H,4,10,12-16H2,1H3,(H,35,36)
InChIKeyRCOAWFKYTKNNJL-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.64
Rot. Bonds7

About 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170588088) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170588088
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(CCC(=O)O)cccc23)c(C(F)(F)F)c2cc(CCN3CCC3)ccc21
InChIInChI=1S/C29H27F3N2O3/c1-33-24-11-9-18(13-16-34-14-4-15-34)17-23(24)27(29(30,31)32)26(28(33)37)22-8-3-6-20-19(10-12-25(35)36)5-2-7-21(20)22/h2-3,5-9,11,17H,4,10,12-16H2,1H3,(H,35,36)
InChIKeyRCOAWFKYTKNNJL-UHFFFAOYSA-N
XLogP5.64
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 177292023
6-[2-(dimethylamino)ethyl]-1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
CID 170588709
(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
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588650
3-[5-[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl]naphthalen-1-yl]propanoic acid
CID 170587550
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
(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
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031880
3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
CID 177292102

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170588088) is 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(CCC(=O)O)cccc23)c(C(F)(F)F)c2cc(CCN3CCC3)ccc21.
What is the InChIKey of 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is RCOAWFKYTKNNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-33-24-11-9-18(13-16-34-14-4-15-34)17-23(24)27(29(30,31)32)26(28(33)37)22-8-3-6-20-19(10-12-25(35)36)5-2-7-21(20)22/h2-3,5-9,11,17H,4,10,12-16H2,1H3,(H,35,36).
What are the key properties of 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 508.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).