5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

C20H26ClFN4O4 — CID 121437615

IUPAC5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C20H26ClFN4O4/c1-12-10-25(6-7-26(12)14-4-5-16(22)15(21)8-14)17(27)13(11-30-3)9-20(2)18(28)23-19(29)24-20/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13?,20?/m0/s1
InChIKeyYTCBLJQLABYEFM-MEVBUXLWSA-N
MW440.90 g/mol
LogP1.77
Rot. Bonds6

About 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437615) has the molecular formula C20H26ClFN4O4 and a molecular weight of 440.90 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121437615
Molecular FormulaC20H26ClFN4O4
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESCOCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C20H26ClFN4O4/c1-12-10-25(6-7-26(12)14-4-5-16(22)15(21)8-14)17(27)13(11-30-3)9-20(2)18(28)23-19(29)24-20/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13?,20?/m0/s1
InChIKeyYTCBLJQLABYEFM-MEVBUXLWSA-N
XLogP1.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437615) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.
What is the InChIKey of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is YTCBLJQLABYEFM-MEVBUXLWSA-N. The full InChI is InChI=1S/C20H26ClFN4O4/c1-12-10-25(6-7-26(12)14-4-5-16(22)15(21)8-14)17(27)13(11-30-3)9-20(2)18(28)23-19(29)24-20/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,23,24,28,29)/t12-,13?,20?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 440.90 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-(methoxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).