tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate

C26H25F6N5O2 — CID 126692543

IUPACtert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(C1)[C@H]2N3c1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C26H25F6N5O2/c1-23(2,3)39-22(38)35-12-15-10-11-24(13-35)19(15)36(24)21-33-20-17(8-9-18(26(30,31)32)37(20)34-21)14-4-6-16(7-5-14)25(27,28)29/h4-9,15,19H,10-13H2,1-3H3/t15-,19-,24-,36?/m0/s1
InChIKeyDBQBBNKTUPTNEY-QCJWPHPASA-N
MW553.51 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate

tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate (PubChem CID 126692543) has the molecular formula C26H25F6N5O2 and a molecular weight of 553.51 g/mol. Its IUPAC name is tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate
PubChem CID126692543
Molecular FormulaC26H25F6N5O2
Molecular Weight553.51 g/mol
Exact Mass553.19
IUPAC Nametert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(C1)[C@H]2N3c1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1
InChIInChI=1S/C26H25F6N5O2/c1-23(2,3)39-22(38)35-12-15-10-11-24(13-35)19(15)36(24)21-33-20-17(8-9-18(26(30,31)32)37(20)34-21)14-4-6-16(7-5-14)25(27,28)29/h4-9,15,19H,10-13H2,1-3H3/t15-,19-,24-,36?/m0/s1
InChIKeyDBQBBNKTUPTNEY-QCJWPHPASA-N
XLogP6.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-8-[[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 146510226
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 146383642
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156864561
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 84558132
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
CID 171093124
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate (CID 126692543) is tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(C1)[C@H]2N3c1nc2c(-c3ccc(C(F)(F)F)cc3)ccc(C(F)(F)F)n2n1.
What is the InChIKey of tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate?
The InChIKey is DBQBBNKTUPTNEY-QCJWPHPASA-N. The full InChI is InChI=1S/C26H25F6N5O2/c1-23(2,3)39-22(38)35-12-15-10-11-24(13-35)19(15)36(24)21-33-20-17(8-9-18(26(30,31)32)37(20)34-21)14-4-6-16(7-5-14)25(27,28)29/h4-9,15,19H,10-13H2,1-3H3/t15-,19-,24-,36?/m0/s1.
What are the key properties of tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate?
tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate has a molecular weight of 553.51 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane-3-carboxylate is sourced from PubChem (CID 126692543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).