N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate

C23H22Cl4F3N2O4- — CID 152753501

About N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate

N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate (PubChem CID 152753501) has the molecular formula C23H22Cl4F3N2O4- and a molecular weight of 589.25 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate
• PubChem CID: 152753501
• Molecular Formula: C23H22Cl4F3N2O4-
• Molecular Weight: 589.25 g/mol
• Exact Mass: 587.03
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate
• SMILES: CN(C[C@](CCCO)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(Cl)c1Cl)C(=O)[O-])C(=O)CC(F)(F)F
• InChI: InChI=1S/C23H23Cl4F3N2O4/c1-31(19(34)11-23(28,29)30)13-22(8-3-9-33,15-6-7-16(24)18(26)10-15)32(21(35)36)12-14-4-2-5-17(25)20(14)27/h2,4-7,10,33H,3,8-9,11-13H2,1H3,(H,35,36)/p-1/t22-/m1/s1
• InChIKey: NWIUEBBFGVHZAW-JOCHJYFZSA-M
• XLogP: 5.52
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.25
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate (CID 152753501) is N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate is CN(C[C@](CCCO)(c1ccc(Cl)c(Cl)c1)N(Cc1cccc(Cl)c1Cl)C(=O)[O-])C(=O)CC(F)(F)F.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate?

The InChIKey is NWIUEBBFGVHZAW-JOCHJYFZSA-M. The full InChI is InChI=1S/C23H23Cl4F3N2O4/c1-31(19(34)11-23(28,29)30)13-22(8-3-9-33,15-6-7-16(24)18(26)10-15)32(21(35)36)12-14-4-2-5-17(25)20(14)27/h2,4-7,10,33H,3,8-9,11-13H2,1H3,(H,35,36)/p-1/t22-/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate?

N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate has a molecular weight of 589.25 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 152753501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).