[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C28H20ClF3N2O3 — CID 2392123

IUPAC[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C28H20ClF3N2O3/c29-21-14-13-17(15-20(21)28(30,31)32)33-26(35)25(16-7-2-1-3-8-16)37-27(36)24-18-9-4-5-11-22(18)34-23-12-6-10-19(23)24/h1-5,7-9,11,13-15,25H,6,10,12H2,(H,33,35)/t25-/m1/s1
InChIKeyMVIQRSTUEHJKMQ-RUZDIDTESA-N
MW524.93 g/mol
LogP6.93
Rot. Bonds5

About [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 2392123) has the molecular formula C28H20ClF3N2O3 and a molecular weight of 524.93 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID2392123
Molecular FormulaC28H20ClF3N2O3
Molecular Weight524.93 g/mol
Exact Mass524.11
IUPAC Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C28H20ClF3N2O3/c29-21-14-13-17(15-20(21)28(30,31)32)33-26(35)25(16-7-2-1-3-8-16)37-27(36)24-18-9-4-5-11-22(18)34-23-12-6-10-19(23)24/h1-5,7-9,11,13-15,25H,6,10,12H2,(H,33,35)/t25-/m1/s1
InChIKeyMVIQRSTUEHJKMQ-RUZDIDTESA-N
XLogP6.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839938
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
CID 2386513
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
CID 42933146
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23735800
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55316986

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 2392123) is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1)c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is MVIQRSTUEHJKMQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H20ClF3N2O3/c29-21-14-13-17(15-20(21)28(30,31)32)33-26(35)25(16-7-2-1-3-8-16)37-27(36)24-18-9-4-5-11-22(18)34-23-12-6-10-19(23)24/h1-5,7-9,11,13-15,25H,6,10,12H2,(H,33,35)/t25-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 524.93 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 2392123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).