methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate

C28H23FN6O2 — CID 10117476

IUPACmethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccnc(NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C28H23FN6O2/c1-18(19-6-4-3-5-7-19)31-28-30-17-16-24(32-28)26-25(20-8-12-22(29)13-9-20)33-34-35(26)23-14-10-21(11-15-23)27(36)37-2/h3-18H,1-2H3,(H,30,31,32)
InChIKeyXBQIFYXIWKVDKG-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.49
Rot. Bonds7

About methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate

methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate (PubChem CID 10117476) has the molecular formula C28H23FN6O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
PubChem CID10117476
Molecular FormulaC28H23FN6O2
Molecular Weight494.53 g/mol
Exact Mass494.19
IUPAC Namemethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccnc(NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C28H23FN6O2/c1-18(19-6-4-3-5-7-19)31-28-30-17-16-24(32-28)26-25(20-8-12-22(29)13-9-20)33-34-35(26)23-14-10-21(11-15-23)27(36)37-2/h3-18H,1-2H3,(H,30,31,32)
InChIKeyXBQIFYXIWKVDKG-UHFFFAOYSA-N
XLogP5.49
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate (CID 10117476) is methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccnc(NC(C)c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate?
The InChIKey is XBQIFYXIWKVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2/c1-18(19-6-4-3-5-7-19)31-28-30-17-16-24(32-28)26-25(20-8-12-22(29)13-9-20)33-34-35(26)23-14-10-21(11-15-23)27(36)37-2/h3-18H,1-2H3,(H,30,31,32).
What are the key properties of methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate?
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate has a molecular weight of 494.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate is sourced from PubChem (CID 10117476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).