(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H28FN3O5 — CID 26279424

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H28FN3O5/c1-2-26(19-9-11-29(12-10-19)23(31)14-17-3-6-20(27)7-4-17)24(32)30(25(33)28-26)15-18-5-8-21-22(13-18)35-16-34-21/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,28,33)/t26-/m0/s1
InChIKeyDKSSGUMQKHVZOM-SANMLTNESA-N
MW481.52 g/mol
LogP3.24
Rot. Bonds6

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 26279424) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID26279424
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H28FN3O5/c1-2-26(19-9-11-29(12-10-19)23(31)14-17-3-6-20(27)7-4-17)24(32)30(25(33)28-26)15-18-5-8-21-22(13-18)35-16-34-21/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,28,33)/t26-/m0/s1
InChIKeyDKSSGUMQKHVZOM-SANMLTNESA-N
XLogP3.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178737
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164166
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42433647
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 118754277
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164968
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42481585
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 26277997
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42473051
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
3-(1,3-benzodioxol-5-ylmethyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7264231
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 26279424) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione is CC[C@@]1(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is DKSSGUMQKHVZOM-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-2-26(19-9-11-29(12-10-19)23(31)14-17-3-6-20(27)7-4-17)24(32)30(25(33)28-26)15-18-5-8-21-22(13-18)35-16-34-21/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,28,33)/t26-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 481.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 26279424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).