3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C30H34F2N2O2 — CID 123770344

About 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 123770344) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123770344
• Molecular Formula: C30H34F2N2O2
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.26
• IUPAC Name: 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C[C@@H]1CN(CC(O)C2CCN(C(=O)C=Cc3cc(F)cc(F)c3)CC2)CC[C@]12C=Cc1ccccc12
• InChI: InChI=1S/C30H34F2N2O2/c1-21-19-33(15-12-30(21)11-8-23-4-2-3-5-27(23)30)20-28(35)24-9-13-34(14-10-24)29(36)7-6-22-16-25(31)18-26(32)17-22/h2-8,11,16-18,21,24,28,35H,9-10,12-15,19-20H2,1H3/t21-,28?,30-/m1/s1
• InChIKey: JMULIIMPJLPBNR-YGLLGJJTSA-N
• XLogP: 4.88
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	4.88
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 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 123770344) is 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is C[C@@H]1CN(CC(O)C2CCN(C(=O)C=Cc3cc(F)cc(F)c3)CC2)CC[C@]12C=Cc1ccccc12.

What is the InChIKey of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JMULIIMPJLPBNR-YGLLGJJTSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-21-19-33(15-12-30(21)11-8-23-4-2-3-5-27(23)30)20-28(35)24-9-13-34(14-10-24)29(36)7-6-22-16-25(31)18-26(32)17-22/h2-8,11,16-18,21,24,28,35H,9-10,12-15,19-20H2,1H3/t21-,28?,30-/m1/s1.

What are the key properties of 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 492.61 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-[(1S,3'S)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123770344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).