(2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine

C30H36ClF3N2O2S — CID 59145434

About (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine

(2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine (PubChem CID 59145434) has the molecular formula C30H36ClF3N2O2S and a molecular weight of 581.14 g/mol. Its IUPAC name is (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine.

Molecular Properties

• Compound Name: (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
• PubChem CID: 59145434
• Molecular Formula: C30H36ClF3N2O2S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.21
• IUPAC Name: (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine
• SMILES: C=CC[C@]1(CCCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)N=C(OCC)[C@H](C(C)C)N=C1OCC
• InChI: InChI=1S/C30H36ClF3N2O2S/c1-6-16-29(28(38-8-3)35-26(20(4)5)27(36-29)37-7-2)17-10-11-21-14-15-24(19-25(21)31)39-23-13-9-12-22(18-23)30(32,33)34/h6,9,12-15,18-20,26H,1,7-8,10-11,16-17H2,2-5H3/t26-,29+/m0/s1
• InChIKey: QZVKUZUUTMYJOR-LITSAYRRSA-N
• XLogP: 9.06
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	9.06
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)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine?

The IUPAC name of (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine (CID 59145434) is (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine.

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

The canonical SMILES for (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine is C=CC[C@]1(CCCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)N=C(OCC)[C@H](C(C)C)N=C1OCC.

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

The InChIKey is QZVKUZUUTMYJOR-LITSAYRRSA-N. The full InChI is InChI=1S/C30H36ClF3N2O2S/c1-6-16-29(28(38-8-3)35-26(20(4)5)27(36-29)37-7-2)17-10-11-21-14-15-24(19-25(21)31)39-23-13-9-12-22(18-23)30(32,33)34/h6,9,12-15,18-20,26H,1,7-8,10-11,16-17H2,2-5H3/t26-,29+/m0/s1.

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

(2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine has a molecular weight of 581.14 g/mol, XLogP of 9.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-2-propan-2-yl-5-prop-2-enyl-2H-pyrazine is sourced from PubChem (CID 59145434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).