1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride

C34H34Cl3F6N3O — CID 19591399

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride
SMILESCN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(CC[N+]12CCC(c3ccccc3)(CC1)CC2)c1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C34H34Cl2F6N3O.ClH/c1-43-30(46)44(21-23-17-26(33(37,38)39)19-27(18-23)34(40,41)42)22-32(43,25-7-8-28(35)29(36)20-25)12-16-45-13-9-31(10-14-45,11-15-45)24-5-3-2-4-6-24;/h2-8,17-20H,9-16,21-22H2,1H3;1H/q+1;/p-1
InChIKeyPAMMUBRWENIVSD-UHFFFAOYSA-M
MW721.01 g/mol
LogP6.14
Rot. Bonds7

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride (PubChem CID 19591399) has the molecular formula C34H34Cl3F6N3O and a molecular weight of 721.01 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride
PubChem CID19591399
Molecular FormulaC34H34Cl3F6N3O
Molecular Weight721.01 g/mol
Exact Mass719.17
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride
SMILESCN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(CC[N+]12CCC(c3ccccc3)(CC1)CC2)c1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C34H34Cl2F6N3O.ClH/c1-43-30(46)44(21-23-17-26(33(37,38)39)19-27(18-23)34(40,41)42)22-32(43,25-7-8-28(35)29(36)20-25)12-16-45-13-9-31(10-14-45,11-15-45)24-5-3-2-4-6-24;/h2-8,17-20H,9-16,21-22H2,1H3;1H/q+1;/p-1
InChIKeyPAMMUBRWENIVSD-UHFFFAOYSA-M
XLogP6.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.01
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride (CID 19591399) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride is CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(CC[N+]12CCC(c3ccccc3)(CC1)CC2)c1ccc(Cl)c(Cl)c1.[Cl-].
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride?
The InChIKey is PAMMUBRWENIVSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H34Cl2F6N3O.ClH/c1-43-30(46)44(21-23-17-26(33(37,38)39)19-27(18-23)34(40,41)42)22-32(43,25-7-8-28(35)29(36)20-25)12-16-45-13-9-31(10-14-45,11-15-45)24-5-3-2-4-6-24;/h2-8,17-20H,9-16,21-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride has a molecular weight of 721.01 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one chloride is sourced from PubChem (CID 19591399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).