[4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid

C20H25Cl3F2N2O3 — CID 69495924

About [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid

[4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid (PubChem CID 69495924) has the molecular formula C20H25Cl3F2N2O3 and a molecular weight of 485.79 g/mol. Its IUPAC name is [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
• PubChem CID: 69495924
• Molecular Formula: C20H25Cl3F2N2O3
• Molecular Weight: 485.79 g/mol
• Exact Mass: 484.09
• IUPAC Name: [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
• SMILES: C=CCC(CNCC(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C20H25Cl3F2N2O3/c1-5-8-19(11-26-10-15(28)20(23,24)25,12-6-7-13(21)14(22)9-12)16(18(2,3)4)27-17(29)30/h5-7,9,16,26-27H,1,8,10-11H2,2-4H3,(H,29,30)
• InChIKey: RTBBVARVGPGUBF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?

The IUPAC name of [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid (CID 69495924) is [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid.

What is the SMILES notation for [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?

The canonical SMILES for [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid is C=CCC(CNCC(=O)C(F)(F)Cl)(c1ccc(Cl)c(Cl)c1)C(NC(=O)O)C(C)(C)C.

What is the InChIKey of [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?

The InChIKey is RTBBVARVGPGUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3F2N2O3/c1-5-8-19(11-26-10-15(28)20(23,24)25,12-6-7-13(21)14(22)9-12)16(18(2,3)4)27-17(29)30/h5-7,9,16,26-27H,1,8,10-11H2,2-4H3,(H,29,30).

What are the key properties of [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid?

[4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid has a molecular weight of 485.79 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3-chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid is sourced from PubChem (CID 69495924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).