4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

C23H23F3N4O2 — CID 91810142

IUPAC4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H23F3N4O2/c1-15-2-4-16(5-3-15)14-30-20(27-28-22(30)32)17-10-12-29(13-11-17)21(31)18-6-8-19(9-7-18)23(24,25)26/h2-9,17H,10-14H2,1H3,(H,28,32)
InChIKeyWPDLSGGKKQUMHQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91810142) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91810142
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H23F3N4O2/c1-15-2-4-16(5-3-15)14-30-20(27-28-22(30)32)17-10-12-29(13-11-17)21(31)18-6-8-19(9-7-18)23(24,25)26/h2-9,17H,10-14H2,1H3,(H,28,32)
InChIKeyWPDLSGGKKQUMHQ-UHFFFAOYSA-N
XLogP3.97
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91810142) is 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is WPDLSGGKKQUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-15-2-4-16(5-3-15)14-30-20(27-28-22(30)32)17-10-12-29(13-11-17)21(31)18-6-8-19(9-7-18)23(24,25)26/h2-9,17H,10-14H2,1H3,(H,28,32).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 444.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).