[(1R,8S)-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)phenyl]methanone

C25H21F3N6O — CID 146480806

IUPAC[(1R,8S)-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)phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H21F3N6O/c1-32-24(14-11-18(26)22(28)19(27)12-14)17-13-15-5-4-8-21(23(17)31-32)33(15)25(35)16-6-2-3-7-20(16)34-29-9-10-30-34/h2-3,6-7,9-12,15,21H,4-5,8,13H2,1H3/t15-,21+/m0/s1
InChIKeyTWNOKRKAONVJLC-YCRPNKLZSA-N
MW478.48 g/mol
LogP4.38
Rot. Bonds3

About [(1R,8S)-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)phenyl]methanone

[(1R,8S)-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)phenyl]methanone (PubChem CID 146480806) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is [(1R,8S)-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)phenyl]methanone.

Molecular Properties

Compound Name[(1R,8S)-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)phenyl]methanone
PubChem CID146480806
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name[(1R,8S)-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)phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H21F3N6O/c1-32-24(14-11-18(26)22(28)19(27)12-14)17-13-15-5-4-8-21(23(17)31-32)33(15)25(35)16-6-2-3-7-20(16)34-29-9-10-30-34/h2-3,6-7,9-12,15,21H,4-5,8,13H2,1H3/t15-,21+/m0/s1
InChIKeyTWNOKRKAONVJLC-YCRPNKLZSA-N
XLogP4.38
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,8S)-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)phenyl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-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)phenyl]methanone?
The IUPAC name of [(1R,8S)-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)phenyl]methanone (CID 146480806) is [(1R,8S)-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)phenyl]methanone.
What is the SMILES notation for [(1R,8S)-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)phenyl]methanone?
The canonical SMILES for [(1R,8S)-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)phenyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(1R,8S)-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)phenyl]methanone?
The InChIKey is TWNOKRKAONVJLC-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-32-24(14-11-18(26)22(28)19(27)12-14)17-13-15-5-4-8-21(23(17)31-32)33(15)25(35)16-6-2-3-7-20(16)34-29-9-10-30-34/h2-3,6-7,9-12,15,21H,4-5,8,13H2,1H3/t15-,21+/m0/s1.
What are the key properties of [(1R,8S)-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)phenyl]methanone?
[(1R,8S)-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)phenyl]methanone has a molecular weight of 478.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-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)phenyl]methanone is sourced from PubChem (CID 146480806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).