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

C23H23Cl2F3N2O3 — CID 122521894

IUPAC3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H23Cl2F3N2O3/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/h3-8,10,12-13,19-20H,9,11H2,1-2H3,(H,29,31)(H,30,33)/t19-,20-/m0/s1
InChIKeyNGVUZKLHJFOTIJ-PMACEKPBSA-N
MW503.35 g/mol
LogP5.06
Rot. Bonds9

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

3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 122521894) has the molecular formula C23H23Cl2F3N2O3 and a molecular weight of 503.35 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID122521894
Molecular FormulaC23H23Cl2F3N2O3
Molecular Weight503.35 g/mol
Exact Mass502.10
IUPAC Name3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H23Cl2F3N2O3/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/h3-8,10,12-13,19-20H,9,11H2,1-2H3,(H,29,31)(H,30,33)/t19-,20-/m0/s1
InChIKeyNGVUZKLHJFOTIJ-PMACEKPBSA-N
XLogP5.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 122521894) is 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is NGVUZKLHJFOTIJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O3/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/h3-8,10,12-13,19-20H,9,11H2,1-2H3,(H,29,31)(H,30,33)/t19-,20-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 503.35 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122521894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).