methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

C28H33FN4O4 — CID 67400938

IUPACmethyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O4/c1-4-36-24-14-19(15-25(37-5-2)27(24)20-6-8-21(29)9-7-20)18-33-12-10-22(11-13-33)32-26-17-30-23(16-31-26)28(34)35-3/h6-9,14-17,22H,4-5,10-13,18H2,1-3H3,(H,31,32)
InChIKeyVFDYFKXXJAVQFJ-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.94
Rot. Bonds10

About methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 67400938) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
PubChem CID67400938
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Namemethyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O4/c1-4-36-24-14-19(15-25(37-5-2)27(24)20-6-8-21(29)9-7-20)18-33-12-10-22(11-13-33)32-26-17-30-23(16-31-26)28(34)35-3/h6-9,14-17,22H,4-5,10-13,18H2,1-3H3,(H,31,32)
InChIKeyVFDYFKXXJAVQFJ-UHFFFAOYSA-N
XLogP4.94
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (CID 67400938) is methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is CCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is VFDYFKXXJAVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-36-24-14-19(15-25(37-5-2)27(24)20-6-8-21(29)9-7-20)18-33-12-10-22(11-13-33)32-26-17-30-23(16-31-26)28(34)35-3/h6-9,14-17,22H,4-5,10-13,18H2,1-3H3,(H,31,32).
What are the key properties of methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 67400938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).