(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C23H20Cl3F3N2O3 — CID 122521878

IUPAC(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H20Cl3F3N2O3/c1-12(2)19(21(33)23(27,28)29)31-22(34)20(14-5-7-15(24)8-6-14)30-18(32)10-4-13-3-9-16(25)17(26)11-13/h3-12,19-20H,1-2H3,(H,30,32)(H,31,34)/b10-4+/t19-,20-/m0/s1
InChIKeyOPAJLTSVVVESRH-JNDUBMTOSA-N
MW535.78 g/mol
LogP5.79
Rot. Bonds8

About (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 122521878) has the molecular formula C23H20Cl3F3N2O3 and a molecular weight of 535.78 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID122521878
Molecular FormulaC23H20Cl3F3N2O3
Molecular Weight535.78 g/mol
Exact Mass534.05
IUPAC Name(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H20Cl3F3N2O3/c1-12(2)19(21(33)23(27,28)29)31-22(34)20(14-5-7-15(24)8-6-14)30-18(32)10-4-13-3-9-16(25)17(26)11-13/h3-12,19-20H,1-2H3,(H,30,32)(H,31,34)/b10-4+/t19-,20-/m0/s1
InChIKeyOPAJLTSVVVESRH-JNDUBMTOSA-N
XLogP5.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 122521878) is (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F.
What is the InChIKey of (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OPAJLTSVVVESRH-JNDUBMTOSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2O3/c1-12(2)19(21(33)23(27,28)29)31-22(34)20(14-5-7-15(24)8-6-14)30-18(32)10-4-13-3-9-16(25)17(26)11-13/h3-12,19-20H,1-2H3,(H,30,32)(H,31,34)/b10-4+/t19-,20-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 535.78 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 122521878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).