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

C30H30ClF3N2O4 — CID 122521982

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

(2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 122521982) has the molecular formula C30H30ClF3N2O4 and a molecular weight of 575.03 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• PubChem CID: 122521982
• Molecular Formula: C30H30ClF3N2O4
• Molecular Weight: 575.03 g/mol
• Exact Mass: 574.18
• IUPAC Name: (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• SMILES: COc1ccc([C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccccc2)cc1
• InChI: InChI=1S/C30H30ClF3N2O4/c1-18(2)25(27(37)30(32,33)34)35-29(39)26(21-7-5-4-6-8-21)36-28(38)24(17-19-9-13-22(31)14-10-19)20-11-15-23(40-3)16-12-20/h4-16,18,24-26H,17H2,1-3H3,(H,35,39)(H,36,38)/t24-,25-,26-/m0/s1
• InChIKey: CWWASIDZMVPQIN-GSDHBNRESA-N
• XLogP: 5.80
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.03
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-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 (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 122521982) is (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-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 (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-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 (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccccc2)cc1.

What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

The InChIKey is CWWASIDZMVPQIN-GSDHBNRESA-N. The full InChI is InChI=1S/C30H30ClF3N2O4/c1-18(2)25(27(37)30(32,33)34)35-29(39)26(21-7-5-4-6-8-21)36-28(38)24(17-19-9-13-22(31)14-10-19)20-11-15-23(40-3)16-12-20/h4-16,18,24-26H,17H2,1-3H3,(H,35,39)(H,36,38)/t24-,25-,26-/m0/s1.

What are the key properties of (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

(2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-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 575.03 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)-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 122521982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).