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

C25H32FN3O4 — CID 118755482

IUPAC5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
SMILESC/C=C(\C)C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C25H32FN3O4/c1-3-17(2)22(30)28-12-10-19(11-13-28)25(15-18-6-8-20(26)9-7-18)23(31)29(24(32)27-25)16-21-5-4-14-33-21/h3,6-9,19,21H,4-5,10-16H2,1-2H3,(H,27,32)/b17-3+
InChIKeyXHQSAWZOGWYOCG-IJUHEHPCSA-N
MW457.55 g/mol
LogP3.04
Rot. Bonds6

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

5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione (PubChem CID 118755482) 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)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
PubChem CID118755482
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
SMILESC/C=C(\C)C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C25H32FN3O4/c1-3-17(2)22(30)28-12-10-19(11-13-28)25(15-18-6-8-20(26)9-7-18)23(31)29(24(32)27-25)16-21-5-4-14-33-21/h3,6-9,19,21H,4-5,10-16H2,1-2H3,(H,27,32)/b17-3+
InChIKeyXHQSAWZOGWYOCG-IJUHEHPCSA-N
XLogP3.04
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 ≤ 53.04
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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Related Compounds

(5S)-5-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42190493
(5S)-5-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42275318
3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179275
5-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45185507
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(4-piperidin-1-ylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42365882
(5S)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42432477
(5R)-5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 42274825
(5S)-5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 26277668
3-(oxolan-2-ylmethyl)-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 45195401
(5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 42274286
5-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
CID 45183182
N-[5-[[4-[(4S)-2,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]-4-propylimidazolidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 26278516

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione (CID 118755482) is 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione is C/C=C(\C)C(=O)N1CCC(C2(Cc3ccc(F)cc3)NC(=O)N(CC3CCCO3)C2=O)CC1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is XHQSAWZOGWYOCG-IJUHEHPCSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-3-17(2)22(30)28-12-10-19(11-13-28)25(15-18-6-8-20(26)9-7-18)23(31)29(24(32)27-25)16-21-5-4-14-33-21/h3,6-9,19,21H,4-5,10-16H2,1-2H3,(H,27,32)/b17-3+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione?
5-[(4-fluorophenyl)methyl]-5-[1-[(E)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 457.55 g/mol, XLogP of 3.04, 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)-2-methylbut-2-enoyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 118755482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).