methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate

C21H23F3N4O4 — CID 58688750

IUPACmethyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate
SMILESCCCc1c(OCCCN(C)c2cnc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-4-6-13-16(8-7-14-18(13)32-27-19(14)21(22,23)24)31-10-5-9-28(2)17-12-25-15(11-26-17)20(29)30-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyQHRUIFKSTGUNAV-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.28
Rot. Bonds9

About methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate

methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate (PubChem CID 58688750) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate
PubChem CID58688750
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Namemethyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate
SMILESCCCc1c(OCCCN(C)c2cnc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-4-6-13-16(8-7-14-18(13)32-27-19(14)21(22,23)24)31-10-5-9-28(2)17-12-25-15(11-26-17)20(29)30-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyQHRUIFKSTGUNAV-UHFFFAOYSA-N
XLogP4.28
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate (CID 58688750) is methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate is CCCc1c(OCCCN(C)c2cnc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate?
The InChIKey is QHRUIFKSTGUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-4-6-13-16(8-7-14-18(13)32-27-19(14)21(22,23)24)31-10-5-9-28(2)17-12-25-15(11-26-17)20(29)30-3/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate?
methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 58688750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).