[(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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone

C26H20F6N6O — CID 146454792

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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(C(F)(F)F)cc1-n1nccn1
InChIInChI=1S/C26H20F6N6O/c1-36-24(13-9-18(27)22(29)19(28)10-13)17-12-15-3-2-4-20(23(17)35-36)37(15)25(39)16-6-5-14(26(30,31)32)11-21(16)38-33-7-8-34-38/h5-11,15,20H,2-4,12H2,1H3/t15-,20+/m1/s1
InChIKeyQXEGWMZTYWEQFY-QRWLVFNGSA-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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 146454792) 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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID146454792
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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(C(F)(F)F)cc1-n1nccn1
InChIInChI=1S/C26H20F6N6O/c1-36-24(13-9-18(27)22(29)19(28)10-13)17-12-15-3-2-4-20(23(17)35-36)37(15)25(39)16-6-5-14(26(30,31)32)11-21(16)38-33-7-8-34-38/h5-11,15,20H,2-4,12H2,1H3/t15-,20+/m1/s1
InChIKeyQXEGWMZTYWEQFY-QRWLVFNGSA-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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone (CID 146454792) 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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc(C(F)(F)F)cc1-n1nccn1.
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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is QXEGWMZTYWEQFY-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H20F6N6O/c1-36-24(13-9-18(27)22(29)19(28)10-13)17-12-15-3-2-4-20(23(17)35-36)37(15)25(39)16-6-5-14(26(30,31)32)11-21(16)38-33-7-8-34-38/h5-11,15,20H,2-4,12H2,1H3/t15-,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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)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-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 146454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).