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

C25H32FN3O4 — CID 118756895

IUPAC5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
SMILESCC(C)/C=C/C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(C3CCOC3)C2=O)CC1
InChIInChI=1S/C25H32FN3O4/c1-17(2)3-8-22(30)28-12-9-19(10-13-28)25(15-18-4-6-20(26)7-5-18)23(31)29(24(32)27-25)21-11-14-33-16-21/h3-8,17,19,21H,9-16H2,1-2H3,(H,27,32)/b8-3+
InChIKeyWQQBRTXUOWNIAE-FPYGCLRLSA-N
MW457.55 g/mol
LogP2.90
Rot. Bonds6

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

5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione (PubChem CID 118756895) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
PubChem CID118756895
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
SMILESCC(C)/C=C/C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(C3CCOC3)C2=O)CC1
InChIInChI=1S/C25H32FN3O4/c1-17(2)3-8-22(30)28-12-9-19(10-13-28)25(15-18-4-6-20(26)7-5-18)23(31)29(24(32)27-25)21-11-14-33-16-21/h3-8,17,19,21H,9-16H2,1-2H3,(H,27,32)/b8-3+
InChIKeyWQQBRTXUOWNIAE-FPYGCLRLSA-N
XLogP2.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione (CID 118756895) is 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione is CC(C)/C=C/C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(C3CCOC3)C2=O)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
The InChIKey is WQQBRTXUOWNIAE-FPYGCLRLSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-17(2)3-8-22(30)28-12-9-19(10-13-28)25(15-18-4-6-20(26)7-5-18)23(31)29(24(32)27-25)21-11-14-33-16-21/h3-8,17,19,21H,9-16H2,1-2H3,(H,27,32)/b8-3+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione?
5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione has a molecular weight of 457.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 118756895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).