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

C21H25F3N4O3 — CID 122161723

IUPAC4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1=O
InChIInChI=1S/C21H25F3N4O3/c1-26-17(21(22,23)24)25-28(19(26)30)16-7-11-27(12-8-16)18(29)20(9-13-31-14-10-20)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyHJWRJESOSREUSU-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.51
Rot. Bonds3

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

4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122161723) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122161723
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1=O
InChIInChI=1S/C21H25F3N4O3/c1-26-17(21(22,23)24)25-28(19(26)30)16-7-11-27(12-8-16)18(29)20(9-13-31-14-10-20)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyHJWRJESOSREUSU-UHFFFAOYSA-N
XLogP2.51
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268624
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161718
3-[[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943372
4-methyl-2-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122160328
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549
4-methyl-2-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268719
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
(4-phenyloxan-4-yl)-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 138002316
(4-phenyloxan-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149929
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268852
3-[1-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 23612567

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122161723) is 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is HJWRJESOSREUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-26-17(21(22,23)24)25-28(19(26)30)16-7-11-27(12-8-16)18(29)20(9-13-31-14-10-20)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3.
What are the key properties of 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 438.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-phenyloxane-4-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122161723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).