[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride

C30H40Cl2F2N4OS-2 — CID 46893079

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride (PubChem CID 46893079) has the molecular formula C30H40Cl2F2N4OS-2 and a molecular weight of 613.65 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride.

Molecular Properties

• Compound Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride
• PubChem CID: 46893079
• Molecular Formula: C30H40Cl2F2N4OS-2
• Molecular Weight: 613.65 g/mol
• Exact Mass: 612.23
• IUPAC Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride
• SMILES: Cc1nc2c(s1)[C@@]1(CNC[C@H]1C(=O)N1CC[C@@H](c3ccccc3)C[C@H]1C1CCC(F)(F)CC1)CN[C@H](C)C2.[Cl-].[Cl-]
• InChI: InChI=1S/C30H40F2N4OS.2ClH/c1-19-14-25-27(38-20(2)35-25)29(18-34-19)17-33-16-24(29)28(37)36-13-10-23(21-6-4-3-5-7-21)15-26(36)22-8-11-30(31,32)12-9-22;;/h3-7,19,22-24,26,33-34H,8-18H2,1-2H3;2*1H/p-2/t19-,23-,24+,26+,29+;;/m1../s1
• InChIKey: YLNXXFTXNSOBEG-UYOBQQKWSA-L
• XLogP: -0.95
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride?

The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride (CID 46893079) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride.

What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride?

The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride is Cc1nc2c(s1)[C@@]1(CNC[C@H]1C(=O)N1CC[C@@H](c3ccccc3)C[C@H]1C1CCC(F)(F)CC1)CN[C@H](C)C2.[Cl-].[Cl-].

What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride?

The InChIKey is YLNXXFTXNSOBEG-UYOBQQKWSA-L. The full InChI is InChI=1S/C30H40F2N4OS.2ClH/c1-19-14-25-27(38-20(2)35-25)29(18-34-19)17-33-16-24(29)28(37)36-13-10-23(21-6-4-3-5-7-21)15-26(36)22-8-11-30(31,32)12-9-22;;/h3-7,19,22-24,26,33-34H,8-18H2,1-2H3;2*1H/p-2/t19-,23-,24+,26+,29+;;/m1../s1.

What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride?

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride has a molecular weight of 613.65 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride is sourced from PubChem (CID 46893079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).