[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride

C33H38Cl2F4N4O3 — CID 166087343

About [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride

[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride (PubChem CID 166087343) has the molecular formula C33H38Cl2F4N4O3 and a molecular weight of 685.59 g/mol. Its IUPAC name is [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
• PubChem CID: 166087343
• Molecular Formula: C33H38Cl2F4N4O3
• Molecular Weight: 685.59 g/mol
• Exact Mass: 684.23
• IUPAC Name: [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
• InChI: InChI=1S/C33H36F4N4O3.2ClH/c34-25-18-26(40-15-11-38-12-16-40)20-29(19-25)43-27-8-13-41(14-9-27)32(42)23-3-6-31(44-28-7-10-39-21-28)30(17-23)22-1-4-24(5-2-22)33(35,36)37;;/h1-6,17-20,27-28,38-39H,7-16,21H2;2*1H/t28-;;/m0../s1
• InChIKey: OGWKZGFYTVDPTK-ZXVJYWQYSA-N
• XLogP: 6.19
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride?

The IUPAC name of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride (CID 166087343) is [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride.

What is the SMILES notation for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride?

The canonical SMILES for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1.

What is the InChIKey of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride?

The InChIKey is OGWKZGFYTVDPTK-ZXVJYWQYSA-N. The full InChI is InChI=1S/C33H36F4N4O3.2ClH/c34-25-18-26(40-15-11-38-12-16-40)20-29(19-25)43-27-8-13-41(14-9-27)32(42)23-3-6-31(44-28-7-10-39-21-28)30(17-23)22-1-4-24(5-2-22)33(35,36)37;;/h1-6,17-20,27-28,38-39H,7-16,21H2;2*1H/t28-;;/m0../s1.

What are the key properties of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride?

[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride has a molecular weight of 685.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 166087343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).