[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C22H19ClF3NO4 — CID 29318947

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3NO4/c23-17-7-6-16(22(24,25)26)11-18(17)27-20(29)12-31-21(30)9-8-19(28)15-5-4-13-2-1-3-14(13)10-15/h4-7,10-11H,1-3,8-9,12H2,(H,27,29)
InChIKeyNCMXJLGGTJFXDN-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.99
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 29318947) has the molecular formula C22H19ClF3NO4 and a molecular weight of 453.84 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID29318947
Molecular FormulaC22H19ClF3NO4
Molecular Weight453.84 g/mol
Exact Mass453.10
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3NO4/c23-17-7-6-16(22(24,25)26)11-18(17)27-20(29)12-31-21(30)9-8-19(28)15-5-4-13-2-1-3-14(13)10-15/h4-7,10-11H,1-3,8-9,12H2,(H,27,29)
InChIKeyNCMXJLGGTJFXDN-UHFFFAOYSA-N
XLogP4.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318949
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257992
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126187370
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108807138
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55532458
(2-anilino-2-oxoethyl) 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 17258688
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 46806222
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318600
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 29318947) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is NCMXJLGGTJFXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4/c23-17-7-6-16(22(24,25)26)11-18(17)27-20(29)12-31-21(30)9-8-19(28)15-5-4-13-2-1-3-14(13)10-15/h4-7,10-11H,1-3,8-9,12H2,(H,27,29).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 453.84 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 29318947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).