[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H19F3N6O — CID 147733018

IUPAC[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)14-11-25-19(26-12-14)10-13-9-15-5-6-17(13)29(15)20(31)16-3-1-2-4-18(16)30-27-7-8-28-30/h1-4,7-8,11-13,15,17H,5-6,9-10H2
InChIKeyGYUSFYDZWUGPPB-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.31
Rot. Bonds4

About [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 147733018) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID147733018
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)14-11-25-19(26-12-14)10-13-9-15-5-6-17(13)29(15)20(31)16-3-1-2-4-18(16)30-27-7-8-28-30/h1-4,7-8,11-13,15,17H,5-6,9-10H2
InChIKeyGYUSFYDZWUGPPB-UHFFFAOYSA-N
XLogP3.31
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Min-202
CID 67116280
Seltorexant
CID 86278359
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CID 24808514
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965287
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868665
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122191744
2-{(5S)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868793
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52918933
(2-(2H-1,2,3-triazol-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90411838

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 147733018) is [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is GYUSFYDZWUGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)14-11-25-19(26-12-14)10-13-9-15-5-6-17(13)29(15)20(31)16-3-1-2-4-18(16)30-27-7-8-28-30/h1-4,7-8,11-13,15,17H,5-6,9-10H2.
What are the key properties of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 428.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 147733018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).