[(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone

C31H40F2N3O+ — CID 123931280

About [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 123931280) has the molecular formula C31H40F2N3O+ and a molecular weight of 508.68 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 123931280
• Molecular Formula: C31H40F2N3O+
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.31
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
• SMILES: Cc1ccc2c([nH+]1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2c(F)cccc2F)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H39F2N3O/c1-20-12-13-23-27(35-20)11-6-15-31(23)19-34-18-24(31)30(37)36-16-14-22(29-25(32)9-5-10-26(29)33)17-28(36)21-7-3-2-4-8-21/h5,9-10,12-13,21-22,24,28,34H,2-4,6-8,11,14-19H2,1H3/p+1/t22-,24+,28+,31+/m1/s1
• InChIKey: RXAXBYAHHVSESQ-ARHZDWHOSA-O
• XLogP: 5.24
• TPSA: 46.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone (CID 123931280) is [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone.

What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone?

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone is Cc1ccc2c([nH+]1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2c(F)cccc2F)C[C@H]1C1CCCCC1.

What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone?

The InChIKey is RXAXBYAHHVSESQ-ARHZDWHOSA-O. The full InChI is InChI=1S/C31H39F2N3O/c1-20-12-13-23-27(35-20)11-6-15-31(23)19-34-18-24(31)30(37)36-16-14-22(29-25(32)9-5-10-26(29)33)17-28(36)21-7-3-2-4-8-21/h5,9-10,12-13,21-22,24,28,34H,2-4,6-8,11,14-19H2,1H3/p+1/t22-,24+,28+,31+/m1/s1.

What are the key properties of [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone?

[(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 508.68 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-(2,6-difluorophenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 123931280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).