[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride

C36H46Cl2FN5O3 — CID 175841056

About [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride (PubChem CID 175841056) has the molecular formula C36H46Cl2FN5O3 and a molecular weight of 686.70 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride
• PubChem CID: 175841056
• Molecular Formula: C36H46Cl2FN5O3
• Molecular Weight: 686.70 g/mol
• Exact Mass: 685.30
• IUPAC Name: [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride
• SMILES: CC(C)C[C@H]1CN(C(=O)[N+]2(c3ccccc3)CCNCC2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1.Cl.[Cl-]
• InChI: InChI=1S/C36H45FN5O3.2ClH/c1-26(2)22-30-25-40(36(44)42(20-16-38-17-21-42)31-6-4-3-5-7-31)18-19-41(30)35(43)28-10-13-34(45-32-14-15-39-24-32)33(23-28)27-8-11-29(37)12-9-27;;/h3-13,23,26,30,32,38-39H,14-22,24-25H2,1-2H3;2*1H/q+1;;/p-1/t30-,32-;;/m0../s1
• InChIKey: KPUVAABNCCWXNU-IXWMPLNWSA-M
• XLogP: 2.56
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.70
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride?

The IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride (CID 175841056) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride.

What is the SMILES notation for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride?

The canonical SMILES for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride is CC(C)C[C@H]1CN(C(=O)[N+]2(c3ccccc3)CCNCC2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1.Cl.[Cl-].

What is the InChIKey of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride?

The InChIKey is KPUVAABNCCWXNU-IXWMPLNWSA-M. The full InChI is InChI=1S/C36H45FN5O3.2ClH/c1-26(2)22-30-25-40(36(44)42(20-16-38-17-21-42)31-6-4-3-5-7-31)18-19-41(30)35(43)28-10-13-34(45-32-14-15-39-24-32)33(23-28)27-8-11-29(37)12-9-27;;/h3-13,23,26,30,32,38-39H,14-22,24-25H2,1-2H3;2*1H/q+1;;/p-1/t30-,32-;;/m0../s1.

What are the key properties of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride?

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride has a molecular weight of 686.70 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride is sourced from PubChem (CID 175841056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).