bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride

C64H64Cl6F12N4O3 — CID 131721073

About bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride

bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride (PubChem CID 131721073) has the molecular formula C64H64Cl6F12N4O3 and a molecular weight of 1377.93 g/mol. Its IUPAC name is bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride.

Molecular Properties

• Compound Name: bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
• PubChem CID: 131721073
• Molecular Formula: C64H64Cl6F12N4O3
• Molecular Weight: 1377.93 g/mol
• Exact Mass: 1374.29
• IUPAC Name: bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride
• SMILES: Cl.Cl.O.O=C1CC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C32H30Cl2F6N2O.2ClH.H2O/c2*33-27-7-6-24(17-28(27)34)30(10-13-41-11-8-23(9-12-41)22-4-2-1-3-5-22)18-29(43)42(20-30)19-21-14-25(31(35,36)37)16-26(15-21)32(38,39)40;;;/h2*1-7,14-17,23H,8-13,18-20H2;2*1H;1H2
• InChIKey: UIGQECHITPTSOV-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 78.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.93
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride?

The IUPAC name of bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride (CID 131721073) is bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride.

What is the SMILES notation for bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride?

The canonical SMILES for bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride is Cl.Cl.O.O=C1CC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride?

The InChIKey is UIGQECHITPTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H30Cl2F6N2O.2ClH.H2O/c2*33-27-7-6-24(17-28(27)34)30(10-13-41-11-8-23(9-12-41)22-4-2-1-3-5-22)18-29(43)42(20-30)19-21-14-25(31(35,36)37)16-26(15-21)32(38,39)40;;;/h2*1-7,14-17,23H,8-13,18-20H2;2*1H;1H2.

What are the key properties of bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride?

bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride has a molecular weight of 1377.93 g/mol, XLogP of 17.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidin-2-one);hydrate;dihydrochloride is sourced from PubChem (CID 131721073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).