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

C34H37F4N5O3 — CID 46883308

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

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (PubChem CID 46883308) has the molecular formula C34H37F4N5O3 and a molecular weight of 639.69 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
• PubChem CID: 46883308
• Molecular Formula: C34H37F4N5O3
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.28
• IUPAC Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
• SMILES: CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)C)CC3)nc3ncccc3c2=O)cc1
• InChI: InChI=1S/C34H37F4N5O3/c1-5-46-26-11-9-24(10-12-26)43-32(40-31-27(33(43)45)7-6-16-39-31)22(4)42(25-14-17-41(18-15-25)21(2)3)30(44)20-23-8-13-29(35)28(19-23)34(36,37)38/h6-13,16,19,21-22,25H,5,14-15,17-18,20H2,1-4H3/t22-/m1/s1
• InChIKey: BRLVSSNAGZDESC-JOCHJYFZSA-N
• XLogP: 6.34
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (CID 46883308) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

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

The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)C)CC3)nc3ncccc3c2=O)cc1.

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

The InChIKey is BRLVSSNAGZDESC-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H37F4N5O3/c1-5-46-26-11-9-24(10-12-26)43-32(40-31-27(33(43)45)7-6-16-39-31)22(4)42(25-14-17-41(18-15-25)21(2)3)30(44)20-23-8-13-29(35)28(19-23)34(36,37)38/h6-13,16,19,21-22,25H,5,14-15,17-18,20H2,1-4H3/t22-/m1/s1.

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

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide has a molecular weight of 639.69 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 46883308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).