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

C23H21Cl2F3N2O3 — CID 122521879

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3/c1-13(2)19(21(32)23(26,27)28)30-22(33)20(15-6-4-3-5-7-15)29-18(31)11-9-14-8-10-16(24)17(25)12-14/h3-13,19-20H,1-2H3,(H,29,31)(H,30,33)/b11-9+/t19-,20-/m0/s1
InChIKeyMCXADHRVCHCNQU-ARWBIZCKSA-N
MW501.33 g/mol
LogP5.14
Rot. Bonds8

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

(E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide (PubChem CID 122521879) has the molecular formula C23H21Cl2F3N2O3 and a molecular weight of 501.33 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide
PubChem CID122521879
Molecular FormulaC23H21Cl2F3N2O3
Molecular Weight501.33 g/mol
Exact Mass500.09
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3/c1-13(2)19(21(32)23(26,27)28)30-22(33)20(15-6-4-3-5-7-15)29-18(31)11-9-14-8-10-16(24)17(25)12-14/h3-13,19-20H,1-2H3,(H,29,31)(H,30,33)/b11-9+/t19-,20-/m0/s1
InChIKeyMCXADHRVCHCNQU-ARWBIZCKSA-N
XLogP5.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.33
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]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)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide (CID 122521879) is (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide?
The InChIKey is MCXADHRVCHCNQU-ARWBIZCKSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3/c1-13(2)19(21(32)23(26,27)28)30-22(33)20(15-6-4-3-5-7-15)29-18(31)11-9-14-8-10-16(24)17(25)12-14/h3-13,19-20H,1-2H3,(H,29,31)(H,30,33)/b11-9+/t19-,20-/m0/s1.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide has a molecular weight of 501.33 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122521879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).