(2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

C30H36ClF3N2O2S — CID 25030080

About (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 25030080) has the molecular formula C30H36ClF3N2O2S and a molecular weight of 581.14 g/mol. Its IUPAC name is (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

• Compound Name: (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
• PubChem CID: 25030080
• Molecular Formula: C30H36ClF3N2O2S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.21
• IUPAC Name: (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
• SMILES: C=CCC(C)(C[C@@H]1N=C(OCC)[C@H](C(C)C)N=C1OCC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
• InChI: InChI=1S/C30H36ClF3N2O2S/c1-7-15-29(6,18-25-27(37-8-2)36-26(19(4)5)28(35-25)38-9-3)23-14-13-22(17-24(23)31)39-21-12-10-11-20(16-21)30(32,33)34/h7,10-14,16-17,19,25-26H,1,8-9,15,18H2,2-6H3/t25-,26-,29?/m0/s1
• InChIKey: SAVLLTJYJDIRSQ-QEGCZXFXSA-N
• XLogP: 9.01
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The IUPAC name of (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 25030080) is (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine.

What is the SMILES notation for (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The canonical SMILES for (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is C=CCC(C)(C[C@@H]1N=C(OCC)[C@H](C(C)C)N=C1OCC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.

What is the InChIKey of (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

The InChIKey is SAVLLTJYJDIRSQ-QEGCZXFXSA-N. The full InChI is InChI=1S/C30H36ClF3N2O2S/c1-7-15-29(6,18-25-27(37-8-2)36-26(19(4)5)28(35-25)38-9-3)23-14-13-22(17-24(23)31)39-21-12-10-11-20(16-21)30(32,33)34/h7,10-14,16-17,19,25-26H,1,8-9,15,18H2,2-6H3/t25-,26-,29?/m0/s1.

What are the key properties of (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine?

(2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 581.14 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpent-4-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 25030080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).