(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one

C29H25F17N2O — CID 15953624

IUPAC(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one
SMILESCC1(C)N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C29H25F17N2O/c1-21(2)47-19(14-17-6-4-3-5-7-17)20(49)48(21)15-18-10-8-16(9-11-18)12-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h3-11,19,47H,12-15H2,1-2H3/t19-/m0/s1
InChIKeyHUAAOAAEZACGGA-IBGZPJMESA-N
MW740.50 g/mol
LogP8.91
Rot. Bonds13

About (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one

(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one (PubChem CID 15953624) has the molecular formula C29H25F17N2O and a molecular weight of 740.50 g/mol. Its IUPAC name is (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one
PubChem CID15953624
Molecular FormulaC29H25F17N2O
Molecular Weight740.50 g/mol
Exact Mass740.17
IUPAC Name(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one
SMILESCC1(C)N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C29H25F17N2O/c1-21(2)47-19(14-17-6-4-3-5-7-17)20(49)48(21)15-18-10-8-16(9-11-18)12-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h3-11,19,47H,12-15H2,1-2H3/t19-/m0/s1
InChIKeyHUAAOAAEZACGGA-IBGZPJMESA-N
XLogP8.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.50
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one?
The IUPAC name of (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one (CID 15953624) is (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one.
What is the SMILES notation for (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one?
The canonical SMILES for (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one is CC1(C)N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one?
The InChIKey is HUAAOAAEZACGGA-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25F17N2O/c1-21(2)47-19(14-17-6-4-3-5-7-17)20(49)48(21)15-18-10-8-16(9-11-18)12-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h3-11,19,47H,12-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one?
(5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one has a molecular weight of 740.50 g/mol, XLogP of 8.91, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]-2,2-dimethylimidazolidin-4-one is sourced from PubChem (CID 15953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).