[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate

C25H21ClF3NO6 — CID 2394682

IUPAC[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H21ClF3NO6/c1-33-19-11-15(12-20(34-2)22(19)35-3)24(32)36-21(14-7-5-4-6-8-14)23(31)30-16-9-10-18(26)17(13-16)25(27,28)29/h4-13,21H,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyVMDQOXUIAZEBDU-NRFANRHFSA-N
MW523.89 g/mol
LogP5.92
Rot. Bonds8

About [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2394682) has the molecular formula C25H21ClF3NO6 and a molecular weight of 523.89 g/mol. Its IUPAC name is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
PubChem CID2394682
Molecular FormulaC25H21ClF3NO6
Molecular Weight523.89 g/mol
Exact Mass523.10
IUPAC Name[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H21ClF3NO6/c1-33-19-11-15(12-20(34-2)22(19)35-3)24(32)36-21(14-7-5-4-6-8-14)23(31)30-16-9-10-18(26)17(13-16)25(27,28)29/h4-13,21H,1-3H3,(H,30,31)/t21-/m0/s1
InChIKeyVMDQOXUIAZEBDU-NRFANRHFSA-N
XLogP5.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[(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
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 3883295

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate (CID 2394682) is [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is VMDQOXUIAZEBDU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClF3NO6/c1-33-19-11-15(12-20(34-2)22(19)35-3)24(32)36-21(14-7-5-4-6-8-14)23(31)30-16-9-10-18(26)17(13-16)25(27,28)29/h4-13,21H,1-3H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate?
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 523.89 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2394682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).