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)propanamide

C23H22Cl3F3N2O3 — CID 122521926

About 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)propanamide

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)propanamide (PubChem CID 122521926) has the molecular formula C23H22Cl3F3N2O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is 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)propanamide.

Molecular Properties

• Compound Name: 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)propanamide
• PubChem CID: 122521926
• Molecular Formula: C23H22Cl3F3N2O3
• Molecular Weight: 537.79 g/mol
• Exact Mass: 536.06
• IUPAC Name: 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)propanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C23H22Cl3F3N2O3/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/h3,5-9,11-12,19-20H,4,10H2,1-2H3,(H,30,32)(H,31,34)/t19-,20-/m0/s1
• InChIKey: XAMCFIZCGDYGPX-PMACEKPBSA-N
• XLogP: 5.71
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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)propanamide?

The IUPAC name of 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)propanamide (CID 122521926) is 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)propanamide.

What is the SMILES notation for 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)propanamide?

The canonical SMILES for 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)propanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1)C(=O)C(F)(F)F.

What is the InChIKey of 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)propanamide?

The InChIKey is XAMCFIZCGDYGPX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22Cl3F3N2O3/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/h3,5-9,11-12,19-20H,4,10H2,1-2H3,(H,30,32)(H,31,34)/t19-,20-/m0/s1.

What are the key properties of 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)propanamide?

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)propanamide has a molecular weight of 537.79 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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)propanamide is sourced from PubChem (CID 122521926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).