(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

C27H31ClF2N2O2 — CID 58617642

About (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (PubChem CID 58617642) has the molecular formula C27H31ClF2N2O2 and a molecular weight of 489.01 g/mol. Its IUPAC name is (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• PubChem CID: 58617642
• Molecular Formula: C27H31ClF2N2O2
• Molecular Weight: 489.01 g/mol
• Exact Mass: 488.20
• IUPAC Name: (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccc(Cl)cc3)CC2)CC1
• InChI: InChI=1S/C27H31ClF2N2O2/c28-23-4-2-20(3-5-23)21-7-11-31(12-8-21)26(18-33)22-9-13-32(14-10-22)27(34)6-1-19-15-24(29)17-25(30)16-19/h1-6,15-17,21-22,26,33H,7-14,18H2/b6-1+
• InChIKey: ADHZJAIRWNLYAG-LZCJLJQNSA-N
• XLogP: 5.11
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.01
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (CID 58617642) is (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3ccc(Cl)cc3)CC2)CC1.

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

The InChIKey is ADHZJAIRWNLYAG-LZCJLJQNSA-N. The full InChI is InChI=1S/C27H31ClF2N2O2/c28-23-4-2-20(3-5-23)21-7-11-31(12-8-21)26(18-33)22-9-13-32(14-10-22)27(34)6-1-19-15-24(29)17-25(30)16-19/h1-6,15-17,21-22,26,33H,7-14,18H2/b6-1+.

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

(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 489.01 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 58617642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).