[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C23H23ClF3N5O — CID 1129794

IUPAC[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C23H23ClF3N5O/c1-21(2)9-15-10-22(3,11-21)12-31(15)19(33)18-29-20-28-16(13-4-6-14(24)7-5-13)8-17(23(25,26)27)32(20)30-18/h4-8,15H,9-12H2,1-3H3/t15-,22-/m1/s1
InChIKeyVQFYVBSMMJCOSI-IVZQSRNASA-N
MW477.92 g/mol
LogP5.50
Rot. Bonds2

About [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 1129794) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID1129794
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C23H23ClF3N5O/c1-21(2)9-15-10-22(3,11-21)12-31(15)19(33)18-29-20-28-16(13-4-6-14(24)7-5-13)8-17(23(25,26)27)32(20)30-18/h4-8,15H,9-12H2,1-3H3/t15-,22-/m1/s1
InChIKeyVQFYVBSMMJCOSI-IVZQSRNASA-N
XLogP5.50
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98123847
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 22587946
N-(2-chloro-4-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 22587938
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665878
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42749740
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98191388
[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3907995
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98091574
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 11189393
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 1129794) is [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is VQFYVBSMMJCOSI-IVZQSRNASA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-21(2)9-15-10-22(3,11-21)12-31(15)19(33)18-29-20-28-16(13-4-6-14(24)7-5-13)8-17(23(25,26)27)32(20)30-18/h4-8,15H,9-12H2,1-3H3/t15-,22-/m1/s1.
What are the key properties of [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 477.92 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 1129794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).