3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one

C23H25FN4O2 — CID 91906942

IUPAC3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O2/c1-15-11-16(2)13-19(12-15)22(29)27-9-7-18(8-10-27)21-25-26-23(30)28(21)14-17-3-5-20(24)6-4-17/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,26,30)
InChIKeyIQDMOIOTHJTULJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.40
Rot. Bonds4

About 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one

3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91906942) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91906942
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O2/c1-15-11-16(2)13-19(12-15)22(29)27-9-7-18(8-10-27)21-25-26-23(30)28(21)14-17-3-5-20(24)6-4-17/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,26,30)
InChIKeyIQDMOIOTHJTULJ-UHFFFAOYSA-N
XLogP3.40
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91890551
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 171321086
4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809898
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956393

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91906942) is 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1cc(C)cc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IQDMOIOTHJTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15-11-16(2)13-19(12-15)22(29)27-9-7-18(8-10-27)21-25-26-23(30)28(21)14-17-3-5-20(24)6-4-17/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 408.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91906942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).