4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C17H17F6N5O2 — CID 121020436

IUPAC4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1=O
InChIInChI=1S/C17H17F6N5O2/c1-26-13(17(21,22)23)25-28(15(26)30)10-6-8-27(9-7-10)14(29)24-12-5-3-2-4-11(12)16(18,19)20/h2-5,10H,6-9H2,1H3,(H,24,29)
InChIKeyMKZUDOVATUMLDN-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.49
Rot. Bonds2

About 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 121020436) has the molecular formula C17H17F6N5O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID121020436
Molecular FormulaC17H17F6N5O2
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1=O
InChIInChI=1S/C17H17F6N5O2/c1-26-13(17(21,22)23)25-28(15(26)30)10-6-8-27(9-7-10)14(29)24-12-5-3-2-4-11(12)16(18,19)20/h2-5,10H,6-9H2,1H3,(H,24,29)
InChIKeyMKZUDOVATUMLDN-UHFFFAOYSA-N
XLogP3.49
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 121020436) is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1=O.
What is the InChIKey of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is MKZUDOVATUMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O2/c1-26-13(17(21,22)23)25-28(15(26)30)10-6-8-27(9-7-10)14(29)24-12-5-3-2-4-11(12)16(18,19)20/h2-5,10H,6-9H2,1H3,(H,24,29).
What are the key properties of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 437.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 121020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).