[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

C23H22Cl2F4N2O4 — CID 87858232

About [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 87858232) has the molecular formula C23H22Cl2F4N2O4 and a molecular weight of 537.34 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• PubChem CID: 87858232
• Molecular Formula: C23H22Cl2F4N2O4
• Molecular Weight: 537.34 g/mol
• Exact Mass: 536.09
• IUPAC Name: [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
• SMILES: CN(C[C@](CCC=O)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(F)cc1)C(=O)O)C(=O)CC(F)(F)F
• InChI: InChI=1S/C23H22Cl2F4N2O4/c1-30(20(33)12-23(27,28)29)14-22(9-2-10-32,16-5-8-18(24)19(25)11-16)31(21(34)35)13-15-3-6-17(26)7-4-15/h3-8,10-11H,2,9,12-14H2,1H3,(H,34,35)/t22-/m1/s1
• InChIKey: WECNXXLMKBWYNU-JOCHJYFZSA-N
• XLogP: 5.90
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (CID 87858232) is [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

What is the SMILES notation for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The canonical SMILES for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is CN(C[C@](CCC=O)(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(F)cc1)C(=O)O)C(=O)CC(F)(F)F.

What is the InChIKey of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

The InChIKey is WECNXXLMKBWYNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22Cl2F4N2O4/c1-30(20(33)12-23(27,28)29)14-22(9-2-10-32,16-5-8-18(24)19(25)11-16)31(21(34)35)13-15-3-6-17(26)7-4-15/h3-8,10-11H,2,9,12-14H2,1H3,(H,34,35)/t22-/m1/s1.

What are the key properties of [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?

[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 537.34 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 87858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).