(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

C27H34FN3O3 — CID 42317201

IUPAC(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O
InChIInChI=1S/C27H34FN3O3/c1-19-14-20(2)16-22(15-19)18-30-10-8-23(9-11-30)27(17-21-4-6-24(28)7-5-21)25(32)31(12-13-34-3)26(33)29-27/h4-7,14-16,23H,8-13,17-18H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyQWBUDQZNQAATEM-MHZLTWQESA-N
MW467.59 g/mol
LogP3.83
Rot. Bonds8

About (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (PubChem CID 42317201) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
PubChem CID42317201
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O
InChIInChI=1S/C27H34FN3O3/c1-19-14-20(2)16-22(15-19)18-30-10-8-23(9-11-30)27(17-21-4-6-24(28)7-5-21)25(32)31(12-13-34-3)26(33)29-27/h4-7,14-16,23H,8-13,17-18H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyQWBUDQZNQAATEM-MHZLTWQESA-N
XLogP3.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (CID 42317201) is (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O.
What is the InChIKey of (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The InChIKey is QWBUDQZNQAATEM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-19-14-20(2)16-22(15-19)18-30-10-8-23(9-11-30)27(17-21-4-6-24(28)7-5-21)25(32)31(12-13-34-3)26(33)29-27/h4-7,14-16,23H,8-13,17-18H2,1-3H3,(H,29,33)/t27-/m0/s1.
What are the key properties of (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
(5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione has a molecular weight of 467.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).