6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C21H19F6N7 — CID 158742025

IUPAC6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C21H19F6N7/c22-20(23,24)13-3-1-5-15(11-13)29-17-31-18(33-19(32-17)34-9-7-28-8-10-34)30-16-6-2-4-14(12-16)21(25,26)27/h1-6,11-12,28H,7-10H2,(H2,29,30,31,32,33)
InChIKeyIMKKCBWGEOBKMB-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.81
Rot. Bonds5

About 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 158742025) has the molecular formula C21H19F6N7 and a molecular weight of 483.42 g/mol. Its IUPAC name is 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID158742025
Molecular FormulaC21H19F6N7
Molecular Weight483.42 g/mol
Exact Mass483.16
IUPAC Name6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C21H19F6N7/c22-20(23,24)13-3-1-5-15(11-13)29-17-31-18(33-19(32-17)34-9-7-28-8-10-34)30-16-6-2-4-14(12-16)21(25,26)27/h1-6,11-12,28H,7-10H2,(H2,29,30,31,32,33)
InChIKeyIMKKCBWGEOBKMB-UHFFFAOYSA-N
XLogP4.81
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 158742025) is 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCNCC3)n2)c1.
What is the InChIKey of 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IMKKCBWGEOBKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7/c22-20(23,24)13-3-1-5-15(11-13)29-17-31-18(33-19(32-17)34-9-7-28-8-10-34)30-16-6-2-4-14(12-16)21(25,26)27/h1-6,11-12,28H,7-10H2,(H2,29,30,31,32,33).
What are the key properties of 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 483.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-2-N,4-N-bis[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158742025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).