(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

C28H36F4N2O2S — CID 71017664

IUPAC(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(SC3=CC(C(F)(F)F)CC=C3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H36F4N2O2S/c1-6-35-25-24(18(3)4)33-26(36-7-2)27(5,34-25)15-9-10-19-13-14-22(17-23(19)29)37-21-12-8-11-20(16-21)28(30,31)32/h8,12-14,16-18,20,24H,6-7,9-11,15H2,1-5H3/t20?,24-,27+/m0/s1
InChIKeyZQRVYNUKABZYNP-INADAWJLSA-N
MW540.67 g/mol
LogP7.93
Rot. Bonds9

About (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine

(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 71017664) has the molecular formula C28H36F4N2O2S and a molecular weight of 540.67 g/mol. Its IUPAC name is (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID71017664
Molecular FormulaC28H36F4N2O2S
Molecular Weight540.67 g/mol
Exact Mass540.24
IUPAC Name(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(SC3=CC(C(F)(F)F)CC=C3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H36F4N2O2S/c1-6-35-25-24(18(3)4)33-26(36-7-2)27(5,34-25)15-9-10-19-13-14-22(17-23(19)29)37-21-12-8-11-20(16-21)28(30,31)32/h8,12-14,16-18,20,24H,6-7,9-11,15H2,1-5H3/t20?,24-,27+/m0/s1
InChIKeyZQRVYNUKABZYNP-INADAWJLSA-N
XLogP7.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (CID 71017664) is (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CCCc2ccc(SC3=CC(C(F)(F)F)CC=C3)cc2F)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is ZQRVYNUKABZYNP-INADAWJLSA-N. The full InChI is InChI=1S/C28H36F4N2O2S/c1-6-35-25-24(18(3)4)33-26(36-7-2)27(5,34-25)15-9-10-19-13-14-22(17-23(19)29)37-21-12-8-11-20(16-21)28(30,31)32/h8,12-14,16-18,20,24H,6-7,9-11,15H2,1-5H3/t20?,24-,27+/m0/s1.
What are the key properties of (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 540.67 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 71017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).