[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

C21H17F6N5O — CID 146480809

IUPAC[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1nc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C(F)(F)F)[nH]1
InChIInChI=1S/C21H17F6N5O/c1-8-28-17(19(29-8)21(25,26)27)20(33)32-10-3-4-14(32)16-11(7-10)18(31(2)30-16)9-5-12(22)15(24)13(23)6-9/h5-6,10,14H,3-4,7H2,1-2H3,(H,28,29)/t10-,14+/m0/s1
InChIKeyCXNYSBKNNUZRDA-IINYFYTJSA-N
MW469.39 g/mol
LogP4.46
Rot. Bonds2

About [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 146480809) has the molecular formula C21H17F6N5O and a molecular weight of 469.39 g/mol. Its IUPAC name is [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID146480809
Molecular FormulaC21H17F6N5O
Molecular Weight469.39 g/mol
Exact Mass469.13
IUPAC Name[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1nc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C(F)(F)F)[nH]1
InChIInChI=1S/C21H17F6N5O/c1-8-28-17(19(29-8)21(25,26)27)20(33)32-10-3-4-14(32)16-11(7-10)18(31(2)30-16)9-5-12(22)15(24)13(23)6-9/h5-6,10,14H,3-4,7H2,1-2H3,(H,28,29)/t10-,14+/m0/s1
InChIKeyCXNYSBKNNUZRDA-IINYFYTJSA-N
XLogP4.46
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinoxalin-6-ylmethanone
CID 146455276
(2-methylimidazo[1,2-a]pyridin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455284
1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146491746
(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455282
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
CID 146480349
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146491701
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(1,5-naphthyridin-3-yl)methanone
CID 146491688
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone
CID 146455312
(5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 153470461
(2-chloroimidazo[1,2-a]pyridin-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455279
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 146491833
imidazo[1,2-a]pyridin-5-yl-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455314

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The IUPAC name of [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146480809) is [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.
What is the SMILES notation for [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The canonical SMILES for [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cc1nc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C(F)(F)F)[nH]1.
What is the InChIKey of [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The InChIKey is CXNYSBKNNUZRDA-IINYFYTJSA-N. The full InChI is InChI=1S/C21H17F6N5O/c1-8-28-17(19(29-8)21(25,26)27)20(33)32-10-3-4-14(32)16-11(7-10)18(31(2)30-16)9-5-12(22)15(24)13(23)6-9/h5-6,10,14H,3-4,7H2,1-2H3,(H,28,29)/t10-,14+/m0/s1.
What are the key properties of [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
[2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 469.39 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(trifluoromethyl)-1H-imidazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146480809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).