[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate

C29H32ClF3N5O3+ — CID 159543774

About [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate (PubChem CID 159543774) has the molecular formula C29H32ClF3N5O3+ and a molecular weight of 591.05 g/mol. Its IUPAC name is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate
• PubChem CID: 159543774
• Molecular Formula: C29H32ClF3N5O3+
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.21
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate
• SMILES: O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CC[C@@H](c2ccccc2)CC1c1ncc[nH]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H30ClN5O.C2HF3O2/c28-24-9-8-20-22(32-24)7-4-11-27(20)17-29-16-21(27)26(34)33-14-10-19(18-5-2-1-3-6-18)15-23(33)25-30-12-13-31-25;3-2(4,5)1(6)7/h1-3,5-6,8-9,12-13,19,21,23,29H,4,7,10-11,14-17H2,(H,30,31);(H,6,7)/p+1/t19-,21+,23?,27+;/m1./s1
• InChIKey: CLDXKTAWHWANHQ-JCOBFXKOSA-O
• XLogP: 2.09
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.05
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate (CID 159543774) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate?

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate is O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CC[C@@H](c2ccccc2)CC1c1ncc[nH]1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate?

The InChIKey is CLDXKTAWHWANHQ-JCOBFXKOSA-O. The full InChI is InChI=1S/C27H30ClN5O.C2HF3O2/c28-24-9-8-20-22(32-24)7-4-11-27(20)17-29-16-21(27)26(34)33-14-10-19(18-5-2-1-3-6-18)15-23(33)25-30-12-13-31-25;3-2(4,5)1(6)7/h1-3,5-6,8-9,12-13,19,21,23,29H,4,7,10-11,14-17H2,(H,30,31);(H,6,7)/p+1/t19-,21+,23?,27+;/m1./s1.

What are the key properties of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate?

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate has a molecular weight of 591.05 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 159543774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).