3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C29H33Cl2F3N2O4 — CID 122521875

About 3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 122521875) has the molecular formula C29H33Cl2F3N2O4 and a molecular weight of 601.49 g/mol. Its IUPAC name is 3-cyclohexyl-2-(3,5-dichlorophenoxy)-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: 3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• PubChem CID: 122521875
• Molecular Formula: C29H33Cl2F3N2O4
• Molecular Weight: 601.49 g/mol
• Exact Mass: 600.18
• IUPAC Name: 3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(CC1CCCCC1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C29H33Cl2F3N2O4/c1-17(2)24(26(37)29(32,33)34)35-28(39)25(19-11-7-4-8-12-19)36-27(38)23(13-18-9-5-3-6-10-18)40-22-15-20(30)14-21(31)16-22/h4,7-8,11-12,14-18,23-25H,3,5-6,9-10,13H2,1-2H3,(H,35,39)(H,36,38)/t23?,24-,25-/m0/s1
• InChIKey: TVQYZJNWJMWOAZ-DJHGOXGWSA-N
• XLogP: 6.84
• 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	601.49
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(3,5-dichlorophenoxy)-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-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 122521875) is 3-cyclohexyl-2-(3,5-dichlorophenoxy)-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-cyclohexyl-2-(3,5-dichlorophenoxy)-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-cyclohexyl-2-(3,5-dichlorophenoxy)-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)C(CC1CCCCC1)Oc1cc(Cl)cc(Cl)c1)c1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of 3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

The InChIKey is TVQYZJNWJMWOAZ-DJHGOXGWSA-N. The full InChI is InChI=1S/C29H33Cl2F3N2O4/c1-17(2)24(26(37)29(32,33)34)35-28(39)25(19-11-7-4-8-12-19)36-27(38)23(13-18-9-5-3-6-10-18)40-22-15-20(30)14-21(31)16-22/h4,7-8,11-12,14-18,23-25H,3,5-6,9-10,13H2,1-2H3,(H,35,39)(H,36,38)/t23?,24-,25-/m0/s1.

What are the key properties of 3-cyclohexyl-2-(3,5-dichlorophenoxy)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

3-cyclohexyl-2-(3,5-dichlorophenoxy)-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 601.49 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-(3,5-dichlorophenoxy)-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 122521875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).