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

C19H24ClFN4O3 — CID 121437902

IUPAC(5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C19H24ClFN4O3/c1-11(9-19(3)17(27)22-18(28)23-19)16(26)24-6-7-25(12(2)10-24)13-4-5-15(21)14(20)8-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,12-,19+/m0/s1
InChIKeyNVCCYYKMLFBFPP-SYTFOFBDSA-N
MW410.88 g/mol
LogP2.14
Rot. Bonds4

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

(5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437902) has the molecular formula C19H24ClFN4O3 and a molecular weight of 410.88 g/mol. Its IUPAC name is (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121437902
Molecular FormulaC19H24ClFN4O3
Molecular Weight410.88 g/mol
Exact Mass410.15
IUPAC Name(5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C19H24ClFN4O3/c1-11(9-19(3)17(27)22-18(28)23-19)16(26)24-6-7-25(12(2)10-24)13-4-5-15(21)14(20)8-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,12-,19+/m0/s1
InChIKeyNVCCYYKMLFBFPP-SYTFOFBDSA-N
XLogP2.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

Aldumastat
CID 121448788
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761
N-(5-chloro-2-methylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 4779526
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437569
(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
CID 121437667
5-Cyclopropyl-5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437693
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclobutylimidazolidine-2,4-dione
CID 121437752
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-phenylimidazolidine-2,4-dione
CID 121437768
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437773
5-[3-[4-(3,5-Dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437795
(5R)-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437821

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437902) is (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.
What is the InChIKey of (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is NVCCYYKMLFBFPP-SYTFOFBDSA-N. The full InChI is InChI=1S/C19H24ClFN4O3/c1-11(9-19(3)17(27)22-18(28)23-19)16(26)24-6-7-25(12(2)10-24)13-4-5-15(21)14(20)8-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,22,23,27,28)/t11-,12-,19+/m0/s1.
What are the key properties of (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 410.88 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).