N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C34H30F4N4O5S — CID 67201718

About N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 67201718) has the molecular formula C34H30F4N4O5S and a molecular weight of 682.70 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 67201718
• Molecular Formula: C34H30F4N4O5S
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.19
• IUPAC Name: N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1ccc(-n2c([C@@H](C)N(CCS(=O)(=O)c3ccccc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C34H30F4N4O5S/c1-3-47-25-14-12-24(13-15-25)42-32(40-31-27(33(42)44)10-7-17-39-31)22(2)41(18-19-48(45,46)26-8-5-4-6-9-26)30(43)21-23-11-16-29(35)28(20-23)34(36,37)38/h4-17,20,22H,3,18-19,21H2,1-2H3/t22-/m1/s1
• InChIKey: WILPSFQRLRPENM-JOCHJYFZSA-N
• XLogP: 5.94
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 67201718) is N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(CCS(=O)(=O)c3ccccc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1.

What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is WILPSFQRLRPENM-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H30F4N4O5S/c1-3-47-25-14-12-24(13-15-25)42-32(40-31-27(33(42)44)10-7-17-39-31)22(2)41(18-19-48(45,46)26-8-5-4-6-9-26)30(43)21-23-11-16-29(35)28(20-23)34(36,37)38/h4-17,20,22H,3,18-19,21H2,1-2H3/t22-/m1/s1.

What are the key properties of N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 682.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzenesulfonyl)ethyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 67201718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).