(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

C25H31FN4O4 — CID 42424402

IUPAC(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCc1occc1C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1
InChIInChI=1S/C25H31FN4O4/c1-17-21(9-14-34-17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33)/t25-/m0/s1
InChIKeyNUIONDLWAXSYBI-VWLOTQADSA-N
MW470.55 g/mol
LogP2.67
Rot. Bonds7

About (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42424402) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42424402
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCc1occc1C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1
InChIInChI=1S/C25H31FN4O4/c1-17-21(9-14-34-17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33)/t25-/m0/s1
InChIKeyNUIONDLWAXSYBI-VWLOTQADSA-N
XLogP2.67
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 42424402) is (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is Cc1occc1C(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1.
What is the InChIKey of (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is NUIONDLWAXSYBI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-17-21(9-14-34-17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33)/t25-/m0/s1.
What are the key properties of (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 470.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42424402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).