5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

C22H30ClFN4O3 — CID 166781165

IUPAC5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC=C/C(=C\C(Cl)=C(/C)F)N1CCN(C(=O)C(C)CC2(C3CC3)NC(=O)NC2=O)C[C@@H]1C
InChIInChI=1S/C22H30ClFN4O3/c1-5-17(10-18(23)15(4)24)28-9-8-27(12-14(28)3)19(29)13(2)11-22(16-6-7-16)20(30)25-21(31)26-22/h5,10,13-14,16H,1,6-9,11-12H2,2-4H3,(H2,25,26,30,31)/b17-10+,18-15-/t13?,14-,22?/m0/s1
InChIKeyDDEXROFOYZOJSD-AOKPNODBSA-N
MW452.96 g/mol
LogP3.04
Rot. Bonds7

About 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione

5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (PubChem CID 166781165) has the molecular formula C22H30ClFN4O3 and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
PubChem CID166781165
Molecular FormulaC22H30ClFN4O3
Molecular Weight452.96 g/mol
Exact Mass452.20
IUPAC Name5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
SMILESC=C/C(=C\C(Cl)=C(/C)F)N1CCN(C(=O)C(C)CC2(C3CC3)NC(=O)NC2=O)C[C@@H]1C
InChIInChI=1S/C22H30ClFN4O3/c1-5-17(10-18(23)15(4)24)28-9-8-27(12-14(28)3)19(29)13(2)11-22(16-6-7-16)20(30)25-21(31)26-22/h5,10,13-14,16H,1,6-9,11-12H2,2-4H3,(H2,25,26,30,31)/b17-10+,18-15-/t13?,14-,22?/m0/s1
InChIKeyDDEXROFOYZOJSD-AOKPNODBSA-N
XLogP3.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 121448674
CID 121448674
CID 121448672
CID 121448672
CID 137467896
CID 137467896
CID 137467954
CID 137467954
CID 137468144
CID 137468144
CID 145108916
CID 145108916

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione (CID 166781165) is 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is C=C/C(=C\C(Cl)=C(/C)F)N1CCN(C(=O)C(C)CC2(C3CC3)NC(=O)NC2=O)C[C@@H]1C.
What is the InChIKey of 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
The InChIKey is DDEXROFOYZOJSD-AOKPNODBSA-N. The full InChI is InChI=1S/C22H30ClFN4O3/c1-5-17(10-18(23)15(4)24)28-9-8-27(12-14(28)3)19(29)13(2)11-22(16-6-7-16)20(30)25-21(31)26-22/h5,10,13-14,16H,1,6-9,11-12H2,2-4H3,(H2,25,26,30,31)/b17-10+,18-15-/t13?,14-,22?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione?
5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione has a molecular weight of 452.96 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione is sourced from PubChem (CID 166781165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).