N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide

C33H29F3N4O5S — CID 16730053

About N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide

N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide (PubChem CID 16730053) has the molecular formula C33H29F3N4O5S and a molecular weight of 650.68 g/mol. Its IUPAC name is N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide
• PubChem CID: 16730053
• Molecular Formula: C33H29F3N4O5S
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.18
• IUPAC Name: N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide
• SMILES: CC(c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C33H29F3N4O5S/c1-21(30-29(25-9-7-23(19-37)8-10-25)32(43)39-15-3-2-4-27(39)38-30)40(20-24-13-16-46(44,45)17-14-24)28(41)18-22-5-11-26(12-6-22)31(42)33(34,35)36/h2-12,15,21,24H,13-14,16-18,20H2,1H3
• InChIKey: OBKZIDJBLQFQND-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 129.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide?

The IUPAC name of N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide (CID 16730053) is N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide.

What is the SMILES notation for N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide?

The canonical SMILES for N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide is CC(c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide?

The InChIKey is OBKZIDJBLQFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O5S/c1-21(30-29(25-9-7-23(19-37)8-10-25)32(43)39-15-3-2-4-27(39)38-30)40(20-24-13-16-46(44,45)17-14-24)28(41)18-22-5-11-26(12-6-22)31(42)33(34,35)36/h2-12,15,21,24H,13-14,16-18,20H2,1H3.

What are the key properties of N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide?

N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide has a molecular weight of 650.68 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-cyanophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]-N-[(1,1-dioxothian-4-yl)methyl]-2-[4-(2,2,2-trifluoroacetyl)phenyl]acetamide is sourced from PubChem (CID 16730053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).