N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C24H21F3N2O3S — CID 112817086

About N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 112817086) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 112817086
• Molecular Formula: C24H21F3N2O3S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: CC(c1cccc(C(F)(F)F)c1)N(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C1CC1
• InChI: InChI=1S/C24H21F3N2O3S/c1-15(17-7-2-8-18(13-17)24(25,26)27)29(19-11-12-19)22(30)14-28-20-9-3-5-16-6-4-10-21(23(16)20)33(28,31)32/h2-10,13,15,19H,11-12,14H2,1H3
• InChIKey: JKATYSMINJVIPR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The IUPAC name of N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 112817086) is N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The canonical SMILES for N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is CC(c1cccc(C(F)(F)F)c1)N(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C1CC1.

What is the InChIKey of N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

The InChIKey is JKATYSMINJVIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-15(17-7-2-8-18(13-17)24(25,26)27)29(19-11-12-19)22(30)14-28-20-9-3-5-16-6-4-10-21(23(16)20)33(28,31)32/h2-10,13,15,19H,11-12,14H2,1H3.

What are the key properties of N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?

N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 474.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 112817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).