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

C23H18F6N4O2 — CID 159419458

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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C23H18F6N4O2/c1-32-21(11-7-15(24)19(26)16(25)8-11)14-9-12-3-2-4-18(20(14)31-32)33(12)22(34)17-6-5-13(10-30-17)35-23(27,28)29/h5-8,10,12,18H,2-4,9H2,1H3/t12-,18+/m0/s1
InChIKeyLPOQWNLFNMFAEN-KPZWWZAWSA-N
MW496.41 g/mol
LogP5.09
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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone (PubChem CID 159419458) has the molecular formula C23H18F6N4O2 and a molecular weight of 496.41 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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
PubChem CID159419458
Molecular FormulaC23H18F6N4O2
Molecular Weight496.41 g/mol
Exact Mass496.13
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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C23H18F6N4O2/c1-32-21(11-7-15(24)19(26)16(25)8-11)14-9-12-3-2-4-18(20(14)31-32)33(12)22(34)17-6-5-13(10-30-17)35-23(27,28)29/h5-8,10,12,18H,2-4,9H2,1H3/t12-,18+/m0/s1
InChIKeyLPOQWNLFNMFAEN-KPZWWZAWSA-N
XLogP5.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone (CID 159419458) 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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc(OC(F)(F)F)cn1.
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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone?
The InChIKey is LPOQWNLFNMFAEN-KPZWWZAWSA-N. The full InChI is InChI=1S/C23H18F6N4O2/c1-32-21(11-7-15(24)19(26)16(25)8-11)14-9-12-3-2-4-18(20(14)31-32)33(12)22(34)17-6-5-13(10-30-17)35-23(27,28)29/h5-8,10,12,18H,2-4,9H2,1H3/t12-,18+/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]-[5-(trifluoromethoxy)-2-pyridinyl]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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone has a molecular weight of 496.41 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[5-(trifluoromethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 159419458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).