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

C26H20F6N6O — CID 153470674

IUPAC[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1C(=O)c1ccccc1-n1ncnc1C(F)(F)F
InChIInChI=1S/C26H20F6N6O/c1-36-23(13-9-17(27)21(29)18(28)10-13)16-11-14-5-4-8-20(22(16)35-36)37(14)24(39)15-6-2-3-7-19(15)38-25(26(30,31)32)33-12-34-38/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3
InChIKeyRWAKIEIFHKKVQJ-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.40
Rot. Bonds3

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

[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone (PubChem CID 153470674) has the molecular formula C26H20F6N6O and a molecular weight of 546.48 g/mol. Its IUPAC name is [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone
PubChem CID153470674
Molecular FormulaC26H20F6N6O
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Name[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1C(=O)c1ccccc1-n1ncnc1C(F)(F)F
InChIInChI=1S/C26H20F6N6O/c1-36-23(13-9-17(27)21(29)18(28)10-13)16-11-14-5-4-8-20(22(16)35-36)37(14)24(39)15-6-2-3-7-19(15)38-25(26(30,31)32)33-12-34-38/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3
InChIKeyRWAKIEIFHKKVQJ-UHFFFAOYSA-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 [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone with MolForge

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Related Compounds

[(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
[(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
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480438
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
CID 146454789
[3-methyl-2-(triazol-2-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480391
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 153470505
(1-methylpyrazolo[3,4-b]pyridin-4-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454927
(1-methylpyrrolo[2,3-b]pyridin-3-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480577
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480515
(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454942
(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146455023
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-pyrazolo[1,5-a]pyridin-5-ylmethanone
CID 146480432

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone?
The IUPAC name of [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone (CID 153470674) is [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone.
What is the SMILES notation for [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone?
The canonical SMILES for [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1C(=O)c1ccccc1-n1ncnc1C(F)(F)F.
What is the InChIKey of [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone?
The InChIKey is RWAKIEIFHKKVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O/c1-36-23(13-9-17(27)21(29)18(28)10-13)16-11-14-5-4-8-20(22(16)35-36)37(14)24(39)15-6-2-3-7-19(15)38-25(26(30,31)32)33-12-34-38/h2-3,6-7,9-10,12,14,20H,4-5,8,11H2,1H3.
What are the key properties of [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone?
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-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 [4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanone is sourced from PubChem (CID 153470674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).