2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C22H27F5N6 — CID 123824132

IUPAC2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C22H27F5N6/c1-13(23)16-3-2-4-17(30-16)18-31-19(28-14-5-9-21(24,25)10-6-14)33-20(32-18)29-15-7-11-22(26,27)12-8-15/h2-4,13-15H,5-12H2,1H3,(H2,28,29,31,32,33)
InChIKeyHKIDBHDGIZDXSI-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.94
Rot. Bonds6

About 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 123824132) has the molecular formula C22H27F5N6 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID123824132
Molecular FormulaC22H27F5N6
Molecular Weight470.49 g/mol
Exact Mass470.22
IUPAC Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESCC(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C22H27F5N6/c1-13(23)16-3-2-4-17(30-16)18-31-19(28-14-5-9-21(24,25)10-6-14)33-20(32-18)29-15-7-11-22(26,27)12-8-15/h2-4,13-15H,5-12H2,1H3,(H2,28,29,31,32,33)
InChIKeyHKIDBHDGIZDXSI-UHFFFAOYSA-N
XLogP5.94
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 123824132) is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CC(F)c1cccc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HKIDBHDGIZDXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N6/c1-13(23)16-3-2-4-17(30-16)18-31-19(28-14-5-9-21(24,25)10-6-14)33-20(32-18)29-15-7-11-22(26,27)12-8-15/h2-4,13-15H,5-12H2,1H3,(H2,28,29,31,32,33).
What are the key properties of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 470.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 123824132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).