(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine

C19H25F3N2O2 — CID 67177689

IUPAC(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O2/c1-12(2)16-18(26-4)23-15(17(24-16)25-3)11-10-14(19(20,21)22)13-8-6-5-7-9-13/h5-9,12,14-16H,10-11H2,1-4H3/t14?,15-,16+/m0/s1
InChIKeyMHFWVOPAWOATKF-MERJSTESSA-N
MW370.42 g/mol
LogP4.61
Rot. Bonds5

About (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine

(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine (PubChem CID 67177689) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine
PubChem CID67177689
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O2/c1-12(2)16-18(26-4)23-15(17(24-16)25-3)11-10-14(19(20,21)22)13-8-6-5-7-9-13/h5-9,12,14-16H,10-11H2,1-4H3/t14?,15-,16+/m0/s1
InChIKeyMHFWVOPAWOATKF-MERJSTESSA-N
XLogP4.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine?
The IUPAC name of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine (CID 67177689) is (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine?
The canonical SMILES for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1CCC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine?
The InChIKey is MHFWVOPAWOATKF-MERJSTESSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-12(2)16-18(26-4)23-15(17(24-16)25-3)11-10-14(19(20,21)22)13-8-6-5-7-9-13/h5-9,12,14-16H,10-11H2,1-4H3/t14?,15-,16+/m0/s1.
What are the key properties of (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine?
(2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine has a molecular weight of 370.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3,6-dimethoxy-2-propan-2-yl-5-(4,4,4-trifluoro-3-phenylbutyl)-2,5-dihydropyrazine is sourced from PubChem (CID 67177689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).