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

C28H34F4N2O2S — CID 68588118

IUPAC(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(C(CC)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34F4N2O2S/c1-7-22(27(6)26(36-9-3)33-24(17(4)5)25(34-27)35-8-2)21-14-13-20(16-23(21)29)37-19-12-10-11-18(15-19)28(30,31)32/h10-17,22,24H,7-9H2,1-6H3/t22?,24-,27+/m0/s1
InChIKeyDGWCTCTUXWVUTM-ZBLODNBWSA-N
MW538.65 g/mol
LogP8.16
Rot. Bonds8

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

(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 68588118) has the molecular formula C28H34F4N2O2S and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID68588118
Molecular FormulaC28H34F4N2O2S
Molecular Weight538.65 g/mol
Exact Mass538.23
IUPAC Name(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(C(CC)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2F)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34F4N2O2S/c1-7-22(27(6)26(36-9-3)33-24(17(4)5)25(34-27)35-8-2)21-14-13-20(16-23(21)29)37-19-12-10-11-18(15-19)28(30,31)32/h10-17,22,24H,7-9H2,1-6H3/t22?,24-,27+/m0/s1
InChIKeyDGWCTCTUXWVUTM-ZBLODNBWSA-N
XLogP8.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine (CID 68588118) is (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(C(CC)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2F)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is DGWCTCTUXWVUTM-ZBLODNBWSA-N. The full InChI is InChI=1S/C28H34F4N2O2S/c1-7-22(27(6)26(36-9-3)33-24(17(4)5)25(34-27)35-8-2)21-14-13-20(16-23(21)29)37-19-12-10-11-18(15-19)28(30,31)32/h10-17,22,24H,7-9H2,1-6H3/t22?,24-,27+/m0/s1.
What are the key properties of (2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-3,6-diethoxy-5-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 538.65 g/mol, XLogP of 8.16, 8 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-[1-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 68588118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).