3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C29H24F2N4O — CID 74780750

About 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 74780750) has the molecular formula C29H24F2N4O and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 74780750
• Molecular Formula: C29H24F2N4O
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.19
• IUPAC Name: 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(F)c1)N1CCCC(c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1
• InChI: InChI=1S/C29H24F2N4O/c30-23-9-3-6-20(16-23)12-13-27(36)35-15-5-8-22(19-35)28-25(24-10-1-2-11-26(24)31)18-33-29(34-28)21-7-4-14-32-17-21/h1-4,6-7,9-14,16-18,22H,5,8,15,19H2
• InChIKey: OMMNYYVFWJNKPN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 58.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 74780750) is 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(F)c1)N1CCCC(c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1.

What is the InChIKey of 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is OMMNYYVFWJNKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O/c30-23-9-3-6-20(16-23)12-13-27(36)35-15-5-8-22(19-35)28-25(24-10-1-2-11-26(24)31)18-33-29(34-28)21-7-4-14-32-17-21/h1-4,6-7,9-14,16-18,22H,5,8,15,19H2.

What are the key properties of 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 482.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74780750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).