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

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

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
methyl 4-({[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}amino)benzenecarboxylate
CID 1472422
Methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 10273109
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
Methyl 4-[[3-[(3-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157116
Methyl 4-[[3-[(3-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157117

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).