1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C28H30F3N3O3 — CID 76839729

About 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 76839729) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• PubChem CID: 76839729
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3coc4ncccc34)CC2)CC1
• InChI: InChI=1S/C28H30F3N3O3/c29-23-14-18(15-24(30)27(23)31)3-4-26(36)34-12-7-20(8-13-34)25(16-35)33-10-5-19(6-11-33)22-17-37-28-21(22)2-1-9-32-28/h1-4,9,14-15,17,19-20,25,35H,5-8,10-13,16H2
• InChIKey: PHSUJPMIAQXJHZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 76839729) is 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3coc4ncccc34)CC2)CC1.

What is the InChIKey of 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The InChIKey is PHSUJPMIAQXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c29-23-14-18(15-24(30)27(23)31)3-4-26(36)34-12-7-20(8-13-34)25(16-35)33-10-5-19(6-11-33)22-17-37-28-21(22)2-1-9-32-28/h1-4,9,14-15,17,19-20,25,35H,5-8,10-13,16H2.

What are the key properties of 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 513.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(4-furo[2,3-b]pyridin-3-ylpiperidin-1-yl)-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 76839729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).