1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

C29H32F3N3O3 — CID 69415912

About 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 69415912) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 69415912
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H32F3N3O3/c30-21-1-2-26-24(16-21)25(17-33-26)19-3-8-35(9-4-19)18-28(37)29(38)6-11-34(12-7-29)10-5-27(36)20-13-22(31)15-23(32)14-20/h1-2,5,10,13-17,19,28,33,37-38H,3-4,6-9,11-12,18H2
• InChIKey: IKZTUGVAKWYMMO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 79.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 69415912) is 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is O=C(C=CN1CCC(O)(C(O)CN2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1)c1cc(F)cc(F)c1.

What is the InChIKey of 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is IKZTUGVAKWYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c30-21-1-2-26-24(16-21)25(17-33-26)19-3-8-35(9-4-19)18-28(37)29(38)6-11-34(12-7-29)10-5-27(36)20-13-22(31)15-23(32)14-20/h1-2,5,10,13-17,19,28,33,37-38H,3-4,6-9,11-12,18H2.

What are the key properties of 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?

1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-3-[4-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69415912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).