(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone

C20H23F3N4O — CID 138026382

IUPAC(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(Cn3ccc(C(F)(F)F)n3)cc1)CC2
InChIInChI=1S/C20H23F3N4O/c1-25-16-6-7-17(25)13-26(10-8-16)19(28)15-4-2-14(3-5-15)12-27-11-9-18(24-27)20(21,22)23/h2-5,9,11,16-17H,6-8,10,12-13H2,1H3
InChIKeyXJZWHKMKTABUOG-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.26
Rot. Bonds3

About (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone

(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone (PubChem CID 138026382) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone
PubChem CID138026382
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(Cn3ccc(C(F)(F)F)n3)cc1)CC2
InChIInChI=1S/C20H23F3N4O/c1-25-16-6-7-17(25)13-26(10-8-16)19(28)15-4-2-14(3-5-15)12-27-11-9-18(24-27)20(21,22)23/h2-5,9,11,16-17H,6-8,10,12-13H2,1H3
InChIKeyXJZWHKMKTABUOG-UHFFFAOYSA-N
XLogP3.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyridine-2-carboxylic acid
CID 79117582
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]ethanamine
CID 62441951
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72877286
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553
2-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetohydrazide
CID 105352183
N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 136529433
N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913324
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzohydrazide
CID 79164962
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone?
The IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone (CID 138026382) is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone?
The canonical SMILES for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone is CN1C2CCC1CN(C(=O)c1ccc(Cn3ccc(C(F)(F)F)n3)cc1)CC2.
What is the InChIKey of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone?
The InChIKey is XJZWHKMKTABUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-25-16-6-7-17(25)13-26(10-8-16)19(28)15-4-2-14(3-5-15)12-27-11-9-18(24-27)20(21,22)23/h2-5,9,11,16-17H,6-8,10,12-13H2,1H3.
What are the key properties of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone?
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone has a molecular weight of 392.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 138026382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).