4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one

C28H30F2N3O+ — CID 16664965

IUPAC4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one
SMILESC[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIInChI=1S/C28H29F2N3O/c1-33(17-15-21-5-3-2-4-6-21)18-16-26(19-33)32-20-28(31-27(32)34,22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h2-14,26H,15-20H2,1H3/p+1/t26-,33?/m1/s1
InChIKeyQTWQZQOULZVQSB-UOQVMRJOSA-O
MW462.56 g/mol
LogP4.70
Rot. Bonds6

About 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one

4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one (PubChem CID 16664965) has the molecular formula C28H30F2N3O+ and a molecular weight of 462.56 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one
PubChem CID16664965
Molecular FormulaC28H30F2N3O+
Molecular Weight462.56 g/mol
Exact Mass462.24
IUPAC Name4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one
SMILESC[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
InChIInChI=1S/C28H29F2N3O/c1-33(17-15-21-5-3-2-4-6-21)18-16-26(19-33)32-20-28(31-27(32)34,22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h2-14,26H,15-20H2,1H3/p+1/t26-,33?/m1/s1
InChIKeyQTWQZQOULZVQSB-UOQVMRJOSA-O
XLogP4.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one?
The IUPAC name of 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one (CID 16664965) is 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one is C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one?
The InChIKey is QTWQZQOULZVQSB-UOQVMRJOSA-O. The full InChI is InChI=1S/C28H29F2N3O/c1-33(17-15-21-5-3-2-4-6-21)18-16-26(19-33)32-20-28(31-27(32)34,22-7-11-24(29)12-8-22)23-9-13-25(30)14-10-23/h2-14,26H,15-20H2,1H3/p+1/t26-,33?/m1/s1.
What are the key properties of 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one?
4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one has a molecular weight of 462.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-1-[(3R)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]imidazolidin-2-one is sourced from PubChem (CID 16664965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).