4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate

C29H41ClF3N5O5 — CID 170570533

About 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate

4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate (PubChem CID 170570533) has the molecular formula C29H41ClF3N5O5 and a molecular weight of 632.12 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate.

Molecular Properties

• Compound Name: 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate
• PubChem CID: 170570533
• Molecular Formula: C29H41ClF3N5O5
• Molecular Weight: 632.12 g/mol
• Exact Mass: 631.27
• IUPAC Name: 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate
• SMILES: CC.CC(C)(C)C(C=O)NC(=O)c1ccc(N)c(Cl)c1.CCOC(=O)CNNC(=O)C(NC)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C14H18F3N3O3.C13H17ClN2O2.C2H6/c1-3-23-11(21)8-19-20-13(22)12(18-2)9-5-4-6-10(7-9)14(15,16)17;1-13(2,3)11(7-17)16-12(18)8-4-5-10(15)9(14)6-8;1-2/h4-7,12,18-19H,3,8H2,1-2H3,(H,20,22);4-7,11H,15H2,1-3H3,(H,16,18);1-2H3
• InChIKey: KCYCWQFKDKDNCO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 151.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.12
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate?

The IUPAC name of 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate (CID 170570533) is 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate.

What is the SMILES notation for 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate?

The canonical SMILES for 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate is CC.CC(C)(C)C(C=O)NC(=O)c1ccc(N)c(Cl)c1.CCOC(=O)CNNC(=O)C(NC)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate?

The InChIKey is KCYCWQFKDKDNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3.C13H17ClN2O2.C2H6/c1-3-23-11(21)8-19-20-13(22)12(18-2)9-5-4-6-10(7-9)14(15,16)17;1-13(2,3)11(7-17)16-12(18)8-4-5-10(15)9(14)6-8;1-2/h4-7,12,18-19H,3,8H2,1-2H3,(H,20,22);4-7,11H,15H2,1-3H3,(H,16,18);1-2H3.

What are the key properties of 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate?

4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate has a molecular weight of 632.12 g/mol, XLogP of 4.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-chloro-N-(3,3-dimethyl-1-oxobutan-2-yl)benzamide;ethane;ethyl 2-[2-[2-(methylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]acetate is sourced from PubChem (CID 170570533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).