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

C19H19F7N6 — CID 86580656

IUPAC2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESFC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)
InChIKeyJWMKUJAOIPXYIG-UHFFFAOYSA-N
MW464.39 g/mol
LogP5.15
Rot. Bonds5

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

2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 86580656) has the molecular formula C19H19F7N6 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID86580656
Molecular FormulaC19H19F7N6
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESFC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)
InChIKeyJWMKUJAOIPXYIG-UHFFFAOYSA-N
XLogP5.15
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.15
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(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 86580656) is 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.
What is the InChIKey of 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JWMKUJAOIPXYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32).
What are the key properties of 2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 464.39 g/mol, XLogP of 5.15, 5 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(3,3-difluorocyclopentyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86580656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).