N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C32H28F3N5O5 — CID 10077595

About N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 10077595) has the molecular formula C32H28F3N5O5 and a molecular weight of 619.60 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 10077595
• Molecular Formula: C32H28F3N5O5
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.20
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: CCOc1ccc(-n2c(C(C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C32H28F3N5O5/c1-3-44-25-14-10-24(11-15-25)40-30(37-29-27(31(40)42)7-4-16-36-29)21(2)39(20-23-6-5-17-38(43)19-23)28(41)18-22-8-12-26(13-9-22)45-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3
• InChIKey: DMBGCHREERYYSP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 113.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 10077595) is N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is CCOc1ccc(-n2c(C(C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is DMBGCHREERYYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O5/c1-3-44-25-14-10-24(11-15-25)40-30(37-29-27(31(40)42)7-4-16-36-29)21(2)39(20-23-6-5-17-38(43)19-23)28(41)18-22-8-12-26(13-9-22)45-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 619.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 10077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).