[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

C26H20F5N5O3 — CID 167606895

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C26H20F5N5O3/c1-14(19-10-18(27)13-33-25(19)28)39-23(38)11-21-24(34-35-36(21)2)20-7-6-16(12-32-20)22(37)9-15-4-3-5-17(8-15)26(29,30)31/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyKMTDGEONUDMYMU-CQSZACIVSA-N
MW545.47 g/mol
LogP4.84
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167606895) has the molecular formula C26H20F5N5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167606895
Molecular FormulaC26H20F5N5O3
Molecular Weight545.47 g/mol
Exact Mass545.15
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C26H20F5N5O3/c1-14(19-10-18(27)13-33-25(19)28)39-23(38)11-21-24(34-35-36(21)2)20-7-6-16(12-32-20)22(37)9-15-4-3-5-17(8-15)26(29,30)31/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyKMTDGEONUDMYMU-CQSZACIVSA-N
XLogP4.84
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Sodium 3-(5-carbamoyl-2-pyridinyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 145966901
ethyl 4-[4-(3-pyridinylcarbonyl)-1H-1,2,3-triazol-1-yl]benzenecarboxylate
CID 1489101
isopropyl 3-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484872
3-(1h-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-p-tolylpropan-2-yl nicotinate
CID 76308434
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958153
[1-(3-Fluoro-4-methylphenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958446
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
Ethyl 1-[4-[4-(3-methoxycarbonylphenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211979
3-[1-[4-[4-(Pyridin-4-ylmethoxycarbonyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132224383
[(2R)-1-[(2R,5S)-5-[(2R)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
CID 52943934
1-[5-[1-(4-Pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl benzoate
CID 52946414
[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
CID 52947597

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167606895) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cccc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is KMTDGEONUDMYMU-CQSZACIVSA-N. The full InChI is InChI=1S/C26H20F5N5O3/c1-14(19-10-18(27)13-33-25(19)28)39-23(38)11-21-24(34-35-36(21)2)20-7-6-16(12-32-20)22(37)9-15-4-3-5-17(8-15)26(29,30)31/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 545.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167606895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).