4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C28H27Cl2F3N10 — CID 58816441

IUPAC4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCN(c4ncccc4Cl)CC3)nc(N3CCN(c4ncccc4Cl)CC3)n2)cc1
InChIInChI=1S/C28H27Cl2F3N10/c29-21-3-1-9-34-23(21)40-11-15-42(16-12-40)26-37-25(36-20-7-5-19(6-8-20)28(31,32)33)38-27(39-26)43-17-13-41(14-18-43)24-22(30)4-2-10-35-24/h1-10H,11-18H2,(H,36,37,38,39)
InChIKeyAGQUZLXGBIUCPH-UHFFFAOYSA-N
MW631.49 g/mol
LogP5.38
Rot. Bonds6

About 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58816441) has the molecular formula C28H27Cl2F3N10 and a molecular weight of 631.49 g/mol. Its IUPAC name is 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58816441
Molecular FormulaC28H27Cl2F3N10
Molecular Weight631.49 g/mol
Exact Mass630.17
IUPAC Name4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCN(c4ncccc4Cl)CC3)nc(N3CCN(c4ncccc4Cl)CC3)n2)cc1
InChIInChI=1S/C28H27Cl2F3N10/c29-21-3-1-9-34-23(21)40-11-15-42(16-12-40)26-37-25(36-20-7-5-19(6-8-20)28(31,32)33)38-27(39-26)43-17-13-41(14-18-43)24-22(30)4-2-10-35-24/h1-10H,11-18H2,(H,36,37,38,39)
InChIKeyAGQUZLXGBIUCPH-UHFFFAOYSA-N
XLogP5.38
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58816441) is 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)c1ccc(Nc2nc(N3CCN(c4ncccc4Cl)CC3)nc(N3CCN(c4ncccc4Cl)CC3)n2)cc1.
What is the InChIKey of 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is AGQUZLXGBIUCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N10/c29-21-3-1-9-34-23(21)40-11-15-42(16-12-40)26-37-25(36-20-7-5-19(6-8-20)28(31,32)33)38-27(39-26)43-17-13-41(14-18-43)24-22(30)4-2-10-35-24/h1-10H,11-18H2,(H,36,37,38,39).
What are the key properties of 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 631.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58816441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).