2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide

C18H26F9N3O3 — CID 19819307

IUPAC2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
SMILESCCCN(CCCN(CCCN(CCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C18H26F9N3O3/c1-3-7-28(13(31)16(19,20)21)9-5-11-30(15(33)18(25,26)27)12-6-10-29(8-4-2)14(32)17(22,23)24/h3-12H2,1-2H3
InChIKeyRREBYEXBAROVNI-UHFFFAOYSA-N
MW503.41 g/mol
LogP3.76
Rot. Bonds12

About 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide

2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide (PubChem CID 19819307) has the molecular formula C18H26F9N3O3 and a molecular weight of 503.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
PubChem CID19819307
Molecular FormulaC18H26F9N3O3
Molecular Weight503.41 g/mol
Exact Mass503.18
IUPAC Name2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
SMILESCCCN(CCCN(CCCN(CCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C18H26F9N3O3/c1-3-7-28(13(31)16(19,20)21)9-5-11-30(15(33)18(25,26)27)12-6-10-29(8-4-2)14(32)17(22,23)24/h3-12H2,1-2H3
InChIKeyRREBYEXBAROVNI-UHFFFAOYSA-N
XLogP3.76
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide (CID 19819307) is 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide is CCCN(CCCN(CCCN(CCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide?
The InChIKey is RREBYEXBAROVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F9N3O3/c1-3-7-28(13(31)16(19,20)21)9-5-11-30(15(33)18(25,26)27)12-6-10-29(8-4-2)14(32)17(22,23)24/h3-12H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide?
2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide has a molecular weight of 503.41 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-propyl-N-[3-[3-[propyl-(2,2,2-trifluoroacetyl)amino]propyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide is sourced from PubChem (CID 19819307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).