1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C23H20F6N6O2 — CID 159885450

IUPAC1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H20F6N6O2/c24-22(25,26)14-3-1-5-16(11-14)30-19-32-20(31-17-6-2-4-15(12-17)23(27,28)29)34-21(33-19)35-9-7-13(8-10-35)18(36)37/h1-6,11-13H,7-10H2,(H,36,37)(H2,30,31,32,33,34)
InChIKeyNUBRICGDLSNUHZ-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.70
Rot. Bonds6

About 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159885450) has the molecular formula C23H20F6N6O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID159885450
Molecular FormulaC23H20F6N6O2
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H20F6N6O2/c24-22(25,26)14-3-1-5-16(11-14)30-19-32-20(31-17-6-2-4-15(12-17)23(27,28)29)34-21(33-19)35-9-7-13(8-10-35)18(36)37/h1-6,11-13H,7-10H2,(H,36,37)(H2,30,31,32,33,34)
InChIKeyNUBRICGDLSNUHZ-UHFFFAOYSA-N
XLogP5.70
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 159885450) is 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NUBRICGDLSNUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O2/c24-22(25,26)14-3-1-5-16(11-14)30-19-32-20(31-17-6-2-4-15(12-17)23(27,28)29)34-21(33-19)35-9-7-13(8-10-35)18(36)37/h1-6,11-13H,7-10H2,(H,36,37)(H2,30,31,32,33,34).
What are the key properties of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 526.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159885450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).