2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C20H25F3N4O2 — CID 122268549

IUPAC2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1=O
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)14-7-5-13(6-8-14)16(28)26-11-9-15(10-12-26)27-18(29)25(4)17(24-27)20(21,22)23/h5-8,15H,9-12H2,1-4H3
InChIKeyFDWPYVHIRZRWGP-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.38
Rot. Bonds2

About 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268549) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268549
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1=O
InChIInChI=1S/C20H25F3N4O2/c1-19(2,3)14-7-5-13(6-8-14)16(28)26-11-9-15(10-12-26)27-18(29)25(4)17(24-27)20(21,22)23/h5-8,15H,9-12H2,1-4H3
InChIKeyFDWPYVHIRZRWGP-UHFFFAOYSA-N
XLogP3.38
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122160328
4-methyl-2-[1-(3-pyrazol-1-ylbenzoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 119103218
4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268719
2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161718
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161723
5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 122268688
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124760499
3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157074
ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097768
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268549) is 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1=O.
What is the InChIKey of 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is FDWPYVHIRZRWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-19(2,3)14-7-5-13(6-8-14)16(28)26-11-9-15(10-12-26)27-18(29)25(4)17(24-27)20(21,22)23/h5-8,15H,9-12H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 410.44 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).