[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone

C26H20F6N6O — CID 146454961

IUPAC[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C26H20F6N6O/c1-36-24(13-9-17(27)22(29)18(28)10-13)16-11-14-5-4-8-20(23(16)34-36)38(14)25(39)15-6-2-3-7-19(15)37-12-21(33-35-37)26(30,31)32/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3/t14-,20+/m1/s1
InChIKeyHQWPFJSNYLWTAJ-VLIAUNLRSA-N
MW546.48 g/mol
LogP5.40
Rot. Bonds3

About [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone

[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone (PubChem CID 146454961) has the molecular formula C26H20F6N6O and a molecular weight of 546.48 g/mol. Its IUPAC name is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone
PubChem CID146454961
Molecular FormulaC26H20F6N6O
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C26H20F6N6O/c1-36-24(13-9-17(27)22(29)18(28)10-13)16-11-14-5-4-8-20(23(16)34-36)38(14)25(39)15-6-2-3-7-19(15)37-12-21(33-35-37)26(30,31)32/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3/t14-,20+/m1/s1
InChIKeyHQWPFJSNYLWTAJ-VLIAUNLRSA-N
XLogP5.40
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone?
The IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone (CID 146454961) is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone.
What is the SMILES notation for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone?
The canonical SMILES for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone?
The InChIKey is HQWPFJSNYLWTAJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H20F6N6O/c1-36-24(13-9-17(27)22(29)18(28)10-13)16-11-14-5-4-8-20(23(16)34-36)38(14)25(39)15-6-2-3-7-19(15)37-12-21(33-35-37)26(30,31)32/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3/t14-,20+/m1/s1.
What are the key properties of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone?
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone has a molecular weight of 546.48 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[4-(trifluoromethyl)triazol-1-yl]phenyl]methanone is sourced from PubChem (CID 146454961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).