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

C23H29ClF3N5O3 — CID 121437689

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

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione (PubChem CID 121437689) has the molecular formula C23H29ClF3N5O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 121437689
• Molecular Formula: C23H29ClF3N5O3
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.19
• IUPAC Name: 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione
• SMILES: CC(CC1(CN2CCC(F)(F)C2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
• InChI: InChI=1S/C23H29ClF3N5O3/c1-14(10-22(20(34)28-21(35)29-22)12-30-6-5-23(26,27)13-30)19(33)31-7-8-32(15(2)11-31)16-3-4-18(25)17(24)9-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H2,28,29,34,35)/t14?,15-,22?/m0/s1
• InChIKey: YFOWBQGIUGPRKV-HVPFBLEYSA-N
• XLogP: 2.46
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione (CID 121437689) is 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione is CC(CC1(CN2CCC(F)(F)C2)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-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is YFOWBQGIUGPRKV-HVPFBLEYSA-N. The full InChI is InChI=1S/C23H29ClF3N5O3/c1-14(10-22(20(34)28-21(35)29-22)12-30-6-5-23(26,27)13-30)19(33)31-7-8-32(15(2)11-31)16-3-4-18(25)17(24)9-16/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H2,28,29,34,35)/t14?,15-,22?/m0/s1.

What are the key properties of 5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione?

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 515.96 g/mol, XLogP of 2.46, 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-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121437689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).