N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate

C24H24Cl2F3N2O4- — CID 152759332

About N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate

N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate (PubChem CID 152759332) has the molecular formula C24H24Cl2F3N2O4- and a molecular weight of 532.37 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate
• PubChem CID: 152759332
• Molecular Formula: C24H24Cl2F3N2O4-
• Molecular Weight: 532.37 g/mol
• Exact Mass: 531.11
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate
• SMILES: C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1OC)C(=O)[O-]
• InChI: InChI=1S/C24H25Cl2F3N2O4/c1-4-11-23(17-9-10-18(25)19(26)12-17,15-30(2)21(32)13-24(27,28)29)31(22(33)34)14-16-7-5-6-8-20(16)35-3/h4-10,12H,1,11,13-15H2,2-3H3,(H,33,34)/p-1/t23-/m1/s1
• InChIKey: HYUGBZMUZAGXNU-HSZRJFAPSA-M
• XLogP: 5.03
• TPSA: 72.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate (CID 152759332) is N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate.

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

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1OC)C(=O)[O-].

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

The InChIKey is HYUGBZMUZAGXNU-HSZRJFAPSA-M. The full InChI is InChI=1S/C24H25Cl2F3N2O4/c1-4-11-23(17-9-10-18(25)19(26)12-17,15-30(2)21(32)13-24(27,28)29)31(22(33)34)14-16-7-5-6-8-20(16)35-3/h4-10,12H,1,11,13-15H2,2-3H3,(H,33,34)/p-1/t23-/m1/s1.

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

N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate has a molecular weight of 532.37 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 152759332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).