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

C28H34ClF3N2O2S — CID 68585690

IUPAC(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CC(C)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34ClF3N2O2S/c1-7-35-25-24(17(3)4)33-26(36-8-2)27(6,34-25)16-18(5)22-13-12-21(15-23(22)29)37-20-11-9-10-19(14-20)28(30,31)32/h9-15,17-18,24H,7-8,16H2,1-6H3/t18?,24-,27+/m0/s1
InChIKeyXLYAEGXRMGXYMS-FLIPDZAESA-N
MW555.11 g/mol
LogP8.67
Rot. Bonds8

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

(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 68585690) has the molecular formula C28H34ClF3N2O2S and a molecular weight of 555.11 g/mol. Its IUPAC name is (2S,5R)-5-[2-[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-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID68585690
Molecular FormulaC28H34ClF3N2O2S
Molecular Weight555.11 g/mol
Exact Mass554.20
IUPAC Name(2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=N[C@](C)(CC(C)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C28H34ClF3N2O2S/c1-7-35-25-24(17(3)4)33-26(36-8-2)27(6,34-25)16-18(5)22-13-12-21(15-23(22)29)37-20-11-9-10-19(14-20)28(30,31)32/h9-15,17-18,24H,7-8,16H2,1-6H3/t18?,24-,27+/m0/s1
InChIKeyXLYAEGXRMGXYMS-FLIPDZAESA-N
XLogP8.67
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.11
LogP ≤ 58.67
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]propyl]-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]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (CID 68585690) is (2S,5R)-5-[2-[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-[2-[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-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=N[C@](C)(CC(C)c2ccc(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]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is XLYAEGXRMGXYMS-FLIPDZAESA-N. The full InChI is InChI=1S/C28H34ClF3N2O2S/c1-7-35-25-24(17(3)4)33-26(36-8-2)27(6,34-25)16-18(5)22-13-12-21(15-23(22)29)37-20-11-9-10-19(14-20)28(30,31)32/h9-15,17-18,24H,7-8,16H2,1-6H3/t18?,24-,27+/m0/s1.
What are the key properties of (2S,5R)-5-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S,5R)-5-[2-[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 8.67, 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]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 68585690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).