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

C28H34ClF3N2O2S — CID 58022614

IUPAC(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34ClF3N2O2S/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/h8,11-14,16-18,24H,6-7,9-10,15H2,1-5H3/t24-,27+/m0/s1
InChIKeyVXVTZZGXKHZGJI-RPLLCQBOSA-N
MW555.11 g/mol
LogP8.50
Rot. Bonds9

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

(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 58022614) has the molecular formula C28H34ClF3N2O2S and a molecular weight of 555.11 g/mol. Its IUPAC name is (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID58022614
Molecular FormulaC28H34ClF3N2O2S
Molecular Weight555.11 g/mol
Exact Mass554.20
IUPAC Name(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34ClF3N2O2S/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/h8,11-14,16-18,24H,6-7,9-10,15H2,1-5H3/t24-,27+/m0/s1
InChIKeyVXVTZZGXKHZGJI-RPLLCQBOSA-N
XLogP8.50
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (CID 58022614) is (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CCCc2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is VXVTZZGXKHZGJI-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H34ClF3N2O2S/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/h8,11-14,16-18,24H,6-7,9-10,15H2,1-5H3/t24-,27+/m0/s1.
What are the key properties of (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 555.11 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 58022614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).