2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C20H20F6N4O — CID 11476347

IUPAC2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2C(F)(F)F)CC(C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N4O/c1-12-10-29(17-16(20(24,25)26)4-3-9-27-17)11-13(2)30(12)18(31)28-15-7-5-14(6-8-15)19(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,28,31)
InChIKeyWBTAUPAESBEXBG-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.25
Rot. Bonds2

About 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 11476347) has the molecular formula C20H20F6N4O and a molecular weight of 446.40 g/mol. Its IUPAC name is 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID11476347
Molecular FormulaC20H20F6N4O
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Name2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1CN(c2ncccc2C(F)(F)F)CC(C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F6N4O/c1-12-10-29(17-16(20(24,25)26)4-3-9-27-17)11-13(2)30(12)18(31)28-15-7-5-14(6-8-15)19(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,28,31)
InChIKeyWBTAUPAESBEXBG-UHFFFAOYSA-N
XLogP5.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 11476347) is 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC1CN(c2ncccc2C(F)(F)F)CC(C)N1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is WBTAUPAESBEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O/c1-12-10-29(17-16(20(24,25)26)4-3-9-27-17)11-13(2)30(12)18(31)28-15-7-5-14(6-8-15)19(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,28,31).
What are the key properties of 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 446.40 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 11476347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).