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

C27H32ClF3N2O2S — CID 58022565

IUPAC(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C27H32ClF3N2O2S/c1-6-34-24-23(17(3)4)32-25(35-7-2)26(5,33-24)14-13-18-11-12-21(16-22(18)28)36-20-10-8-9-19(15-20)27(29,30)31/h8-12,15-17,23H,6-7,13-14H2,1-5H3/t23-,26+/m0/s1
InChIKeyTVIBWALRSRXLKZ-JYFHCDHNSA-N
MW541.08 g/mol
LogP8.11
Rot. Bonds8

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

(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 58022565) has the molecular formula C27H32ClF3N2O2S and a molecular weight of 541.08 g/mol. Its IUPAC name is (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID58022565
Molecular FormulaC27H32ClF3N2O2S
Molecular Weight541.08 g/mol
Exact Mass540.18
IUPAC Name(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C27H32ClF3N2O2S/c1-6-34-24-23(17(3)4)32-25(35-7-2)26(5,33-24)14-13-18-11-12-21(16-22(18)28)36-20-10-8-9-19(15-20)27(29,30)31/h8-12,15-17,23H,6-7,13-14H2,1-5H3/t23-,26+/m0/s1
InChIKeyTVIBWALRSRXLKZ-JYFHCDHNSA-N
XLogP8.11
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (CID 58022565) is (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is TVIBWALRSRXLKZ-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H32ClF3N2O2S/c1-6-34-24-23(17(3)4)32-25(35-7-2)26(5,33-24)14-13-18-11-12-21(16-22(18)28)36-20-10-8-9-19(15-20)27(29,30)31/h8-12,15-17,23H,6-7,13-14H2,1-5H3/t23-,26+/m0/s1.
What are the key properties of (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 541.08 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 58022565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).