[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride

C30H38Cl3F2N4O-3 — CID 46893205

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride (PubChem CID 46893205) has the molecular formula C30H38Cl3F2N4O-3 and a molecular weight of 615.02 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride.

Molecular Properties

• Compound Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride
• PubChem CID: 46893205
• Molecular Formula: C30H38Cl3F2N4O-3
• Molecular Weight: 615.02 g/mol
• Exact Mass: 613.21
• IUPAC Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride
• SMILES: Cc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C30H38F2N4O.3ClH/c1-20-7-8-24-26(35-20)17-34-19-29(24)18-33-16-25(29)28(37)36-14-11-23(21-5-3-2-4-6-21)15-27(36)22-9-12-30(31,32)13-10-22;;;/h2-8,22-23,25,27,33-34H,9-19H2,1H3;3*1H/p-3/t23-,25+,27+,29-;;;/m1.../s1
• InChIKey: BOWRJHLNDOJAEO-KWONDUCJSA-K
• XLogP: -4.44
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.02
LogP ≤ 5	-4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride?

The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride (CID 46893205) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride.

What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride?

The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride is Cc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride?

The InChIKey is BOWRJHLNDOJAEO-KWONDUCJSA-K. The full InChI is InChI=1S/C30H38F2N4O.3ClH/c1-20-7-8-24-26(35-20)17-34-19-29(24)18-33-16-25(29)28(37)36-14-11-23(21-5-3-2-4-6-21)15-27(36)22-9-12-30(31,32)13-10-22;;;/h2-8,22-23,25,27,33-34H,9-19H2,1H3;3*1H/p-3/t23-,25+,27+,29-;;;/m1.../s1.

What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride?

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride has a molecular weight of 615.02 g/mol, XLogP of -4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride is sourced from PubChem (CID 46893205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).