4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile

C33H31F4N5O — CID 143386785

About 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile

4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile (PubChem CID 143386785) has the molecular formula C33H31F4N5O and a molecular weight of 589.64 g/mol. Its IUPAC name is 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
• PubChem CID: 143386785
• Molecular Formula: C33H31F4N5O
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
• SMILES: C=C(Cc1ccc(F)c(C(F)(F)F)c1)N(C1CCN(C)CC1)C(C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1
• InChI: InChI=1S/C33H31F4N5O/c1-21(18-24-9-12-28(34)27(19-24)33(35,36)37)42(26-13-16-40(3)17-14-26)22(2)31-30(25-10-7-23(20-38)8-11-25)32(43)41-15-5-4-6-29(41)39-31/h4-12,15,19,22,26H,1,13-14,16-18H2,2-3H3
• InChIKey: HVRITMKYVNOWKL-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 64.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?

The IUPAC name of 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile (CID 143386785) is 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile.

What is the SMILES notation for 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?

The canonical SMILES for 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile is C=C(Cc1ccc(F)c(C(F)(F)F)c1)N(C1CCN(C)CC1)C(C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?

The InChIKey is HVRITMKYVNOWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O/c1-21(18-24-9-12-28(34)27(19-24)33(35,36)37)42(26-13-16-40(3)17-14-26)22(2)31-30(25-10-7-23(20-38)8-11-25)32(43)41-15-5-4-6-29(41)39-31/h4-12,15,19,22,26H,1,13-14,16-18H2,2-3H3.

What are the key properties of 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?

4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile has a molecular weight of 589.64 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-yl-(1-methylpiperidin-4-yl)amino]ethyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 143386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).