[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride

C28H38Cl2F2N4OS — CID 160876161

About [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride

[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride (PubChem CID 160876161) has the molecular formula C28H38Cl2F2N4OS and a molecular weight of 587.61 g/mol. Its IUPAC name is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride.

Molecular Properties

• Compound Name: [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
• PubChem CID: 160876161
• Molecular Formula: C28H38Cl2F2N4OS
• Molecular Weight: 587.61 g/mol
• Exact Mass: 586.21
• IUPAC Name: [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
• SMILES: Cc1nc2c(s1)[C@]1(C[NH2+]C2)C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.[Cl-].[Cl-]
• InChI: InChI=1S/C28H36F2N4OS.2ClH/c1-18-33-23-15-32-17-27(25(23)36-18)16-31-14-22(27)26(35)34-11-9-20(19-6-3-2-4-7-19)12-24(34)21-8-5-10-28(29,30)13-21;;/h2-4,6-7,20-22,24,31-32H,5,8-17H2,1H3;2*1H/t20-,21?,22+,24+,27+;;/m1../s1
• InChIKey: NITMXXGGUCYGKJ-PNFSNLIFSA-N
• XLogP: -3.43
• TPSA: 66.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride?

The IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride (CID 160876161) is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride.

What is the SMILES notation for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride?

The canonical SMILES for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride is Cc1nc2c(s1)[C@]1(C[NH2+]C2)C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.[Cl-].[Cl-].

What is the InChIKey of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride?

The InChIKey is NITMXXGGUCYGKJ-PNFSNLIFSA-N. The full InChI is InChI=1S/C28H36F2N4OS.2ClH/c1-18-33-23-15-32-17-27(25(23)36-18)16-31-14-22(27)26(35)34-11-9-20(19-6-3-2-4-7-19)12-24(34)21-8-5-10-28(29,30)13-21;;/h2-4,6-7,20-22,24,31-32H,5,8-17H2,1H3;2*1H/t20-,21?,22+,24+,27+;;/m1../s1.

What are the key properties of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride?

[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride has a molecular weight of 587.61 g/mol, XLogP of -3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride is sourced from PubChem (CID 160876161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).