(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one

C20H20ClF5N2OS — CID 137423320

About (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one

(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one (PubChem CID 137423320) has the molecular formula C20H20ClF5N2OS and a molecular weight of 466.90 g/mol. Its IUPAC name is (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one
• PubChem CID: 137423320
• Molecular Formula: C20H20ClF5N2OS
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.09
• IUPAC Name: (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)/C=C\c2cccc(S(F)(F)(F)(F)F)c2)CC1
• InChI: InChI=1S/C20H20ClF5N2OS/c1-15-5-7-17(21)14-19(15)27-9-11-28(12-10-27)20(29)8-6-16-3-2-4-18(13-16)30(22,23,24,25)26/h2-8,13-14H,9-12H2,1H3/b8-6-
• InChIKey: GBBUOZANCNJWAN-VURMDHGXSA-N
• XLogP: 6.67
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one?

The IUPAC name of (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one (CID 137423320) is (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)/C=C\c2cccc(S(F)(F)(F)(F)F)c2)CC1.

What is the InChIKey of (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one?

The InChIKey is GBBUOZANCNJWAN-VURMDHGXSA-N. The full InChI is InChI=1S/C20H20ClF5N2OS/c1-15-5-7-17(21)14-19(15)27-9-11-28(12-10-27)20(29)8-6-16-3-2-4-18(13-16)30(22,23,24,25)26/h2-8,13-14H,9-12H2,1H3/b8-6-.

What are the key properties of (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one?

(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one has a molecular weight of 466.90 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 137423320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).