5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one

C25H25F3N4O2 — CID 139919009

IUPAC5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
SMILESCc1nc2cccc3n(CCCC4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)c(=O)c1n23
InChIInChI=1S/C25H25F3N4O2/c1-16-22-24(34)31(21-6-2-5-20(29-16)32(21)22)13-3-4-17-11-14-30(15-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h2,5-10,17H,3-4,11-15H2,1H3
InChIKeyJQCPEIZMQMYSDC-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.75
Rot. Bonds5

About 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one

5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one (PubChem CID 139919009) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one.

Molecular Properties

Compound Name5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
PubChem CID139919009
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
SMILESCc1nc2cccc3n(CCCC4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)c(=O)c1n23
InChIInChI=1S/C25H25F3N4O2/c1-16-22-24(34)31(21-6-2-5-20(29-16)32(21)22)13-3-4-17-11-14-30(15-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h2,5-10,17H,3-4,11-15H2,1H3
InChIKeyJQCPEIZMQMYSDC-UHFFFAOYSA-N
XLogP4.75
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one with MolForge

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Related Compounds

5-methyl-2-[2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]ethyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one;hydrochloride
CID 70213327
2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]isoindole-1,3-dione
CID 139919168
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 78835853
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299457
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91916421
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The IUPAC name of 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one (CID 139919009) is 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one.
What is the SMILES notation for 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The canonical SMILES for 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one is Cc1nc2cccc3n(CCCC4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)c(=O)c1n23.
What is the InChIKey of 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The InChIKey is JQCPEIZMQMYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-16-22-24(34)31(21-6-2-5-20(29-16)32(21)22)13-3-4-17-11-14-30(15-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h2,5-10,17H,3-4,11-15H2,1H3.
What are the key properties of 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one has a molecular weight of 470.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one is sourced from PubChem (CID 139919009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).