methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate

C24H24F3N3O2 — CID 67981354

IUPACmethyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C24H24F3N3O2/c1-15(2)12-20(30-22-14-28-21(13-29-22)23(31)32-3)18-6-4-16(5-7-18)17-8-10-19(11-9-17)24(25,26)27/h4-11,13-15,20H,12H2,1-3H3,(H,29,30)
InChIKeyUCPZHROBRSJBME-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.15
Rot. Bonds7

About methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate

methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate (PubChem CID 67981354) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate
PubChem CID67981354
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Namemethyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C24H24F3N3O2/c1-15(2)12-20(30-22-14-28-21(13-29-22)23(31)32-3)18-6-4-16(5-7-18)17-8-10-19(11-9-17)24(25,26)27/h4-11,13-15,20H,12H2,1-3H3,(H,29,30)
InChIKeyUCPZHROBRSJBME-UHFFFAOYSA-N
XLogP6.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate (CID 67981354) is methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1.
What is the InChIKey of methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate?
The InChIKey is UCPZHROBRSJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-15(2)12-20(30-22-14-28-21(13-29-22)23(31)32-3)18-6-4-16(5-7-18)17-8-10-19(11-9-17)24(25,26)27/h4-11,13-15,20H,12H2,1-3H3,(H,29,30).
What are the key properties of methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate?
methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 67981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).