5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione

C28H32FN3O4 — CID 45211435

IUPAC5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)N2CCC(C3(Cc4ccc(F)cc4)NC(=O)N(C4CCOC4)C3=O)CC2)c1
InChIInChI=1S/C28H32FN3O4/c1-18-13-19(2)15-21(14-18)25(33)31-10-7-22(8-11-31)28(16-20-3-5-23(29)6-4-20)26(34)32(27(35)30-28)24-9-12-36-17-24/h3-6,13-15,22,24H,7-12,16-17H2,1-2H3,(H,30,35)
InChIKeyKKEMUSQRXVJNMU-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.62
Rot. Bonds5

About 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione

5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione (PubChem CID 45211435) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
PubChem CID45211435
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)N2CCC(C3(Cc4ccc(F)cc4)NC(=O)N(C4CCOC4)C3=O)CC2)c1
InChIInChI=1S/C28H32FN3O4/c1-18-13-19(2)15-21(14-18)25(33)31-10-7-22(8-11-31)28(16-20-3-5-23(29)6-4-20)26(34)32(27(35)30-28)24-9-12-36-17-24/h3-6,13-15,22,24H,7-12,16-17H2,1-2H3,(H,30,35)
InChIKeyKKEMUSQRXVJNMU-UHFFFAOYSA-N
XLogP3.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.62
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 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione (CID 45211435) is 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione is Cc1cc(C)cc(C(=O)N2CCC(C3(Cc4ccc(F)cc4)NC(=O)N(C4CCOC4)C3=O)CC2)c1.
What is the InChIKey of 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The InChIKey is KKEMUSQRXVJNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-18-13-19(2)15-21(14-18)25(33)31-10-7-22(8-11-31)28(16-20-3-5-23(29)6-4-20)26(34)32(27(35)30-28)24-9-12-36-17-24/h3-6,13-15,22,24H,7-12,16-17H2,1-2H3,(H,30,35).
What are the key properties of 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione has a molecular weight of 493.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 45211435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).