2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide

C14H18F7N5O2 — CID 91746759

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide
SMILESCOc1nc(NC(C)C)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1
InChIInChI=1S/C14H18F7N5O2/c1-6(2)22-9-23-10(25-11(24-9)28-5)26(7(3)4)8(27)12(15,16)13(17,18)14(19,20)21/h6-7H,1-5H3,(H,22,23,24,25)
InChIKeyRCUYOQAYHQBNAH-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.27
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide

2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide (PubChem CID 91746759) has the molecular formula C14H18F7N5O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide
PubChem CID91746759
Molecular FormulaC14H18F7N5O2
Molecular Weight421.32 g/mol
Exact Mass421.13
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide
SMILESCOc1nc(NC(C)C)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1
InChIInChI=1S/C14H18F7N5O2/c1-6(2)22-9-23-10(25-11(24-9)28-5)26(7(3)4)8(27)12(15,16)13(17,18)14(19,20)21/h6-7H,1-5H3,(H,22,23,24,25)
InChIKeyRCUYOQAYHQBNAH-UHFFFAOYSA-N
XLogP3.27
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide (CID 91746759) is 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide is COc1nc(NC(C)C)nc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)n1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide?
The InChIKey is RCUYOQAYHQBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F7N5O2/c1-6(2)22-9-23-10(25-11(24-9)28-5)26(7(3)4)8(27)12(15,16)13(17,18)14(19,20)21/h6-7H,1-5H3,(H,22,23,24,25).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide?
2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide has a molecular weight of 421.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 91746759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).