[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C22H21F3N6O2 — CID 67116631

IUPAC[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)C3C2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-16-2-3-18(31-27-7-8-28-31)17(11-16)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3
InChIKeyPCVRBMOCOCUDDO-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.04
Rot. Bonds4

About [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 67116631) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
PubChem CID67116631
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)C3C2)c1
InChIInChI=1S/C22H21F3N6O2/c1-33-16-2-3-18(31-27-7-8-28-31)17(11-16)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3
InChIKeyPCVRBMOCOCUDDO-UHFFFAOYSA-N
XLogP3.04
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone with MolForge

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Related Compounds

[5-methoxy-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116628
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 77283417
[8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283318
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[(1S,6S)-8-[4-methyl-5-(3-methylphenyl)-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67983049
[4-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 134503384
[4-fluoro-2-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954312
[(1S,6R)-3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915577
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
[8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanol
CID 123822572
tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 170648475
(2,4-dimethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251313

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 67116631) is [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)C3C2)c1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
The InChIKey is PCVRBMOCOCUDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-33-16-2-3-18(31-27-7-8-28-31)17(11-16)21(32)29-9-5-14-12-30(19(14)13-29)20-10-15(4-6-26-20)22(23,24)25/h2-4,6-8,10-11,14,19H,5,9,12-13H2,1H3.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 67116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).