2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide

C30H55F6N3O2 — CID 139942199

IUPAC2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
SMILESCCCCCCCCCCCNCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C30H55F6N3O2/c1-2-3-4-5-6-7-8-10-15-22-37-23-17-13-20-26(21-14-18-25-39-28(41)30(34,35)36)19-12-9-11-16-24-38-27(40)29(31,32)33/h26,37H,2-25H2,1H3,(H,38,40)(H,39,41)
InChIKeyTVHRIJLNXKBVMB-UHFFFAOYSA-N
MW603.78 g/mol
LogP8.37
Rot. Bonds27

About 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide

2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide (PubChem CID 139942199) has the molecular formula C30H55F6N3O2 and a molecular weight of 603.78 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
PubChem CID139942199
Molecular FormulaC30H55F6N3O2
Molecular Weight603.78 g/mol
Exact Mass603.42
IUPAC Name2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
SMILESCCCCCCCCCCCNCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C30H55F6N3O2/c1-2-3-4-5-6-7-8-10-15-22-37-23-17-13-20-26(21-14-18-25-39-28(41)30(34,35)36)19-12-9-11-16-24-38-27(40)29(31,32)33/h26,37H,2-25H2,1H3,(H,38,40)(H,39,41)
InChIKeyTVHRIJLNXKBVMB-UHFFFAOYSA-N
XLogP8.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
N-(4,4-dimethyltridecyl)-2,2,2-trifluoroacetamide
CID 150813708
2,2,2-trifluoro-N-[5-[(5,5,5-trifluoro-4-oxopentyl)amino]pentyl]acetamide
CID 123568887
N-butyl-4-hexyldocosan-1-amine
CID 172700029
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,2-trifluoro-N-[3-[(15,15,15-trifluoro-14-oxopentadecyl)amino]propyl]acetamide
CID 58152578
3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 172907302

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide (CID 139942199) is 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide is CCCCCCCCCCCNCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide?
The InChIKey is TVHRIJLNXKBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55F6N3O2/c1-2-3-4-5-6-7-8-10-15-22-37-23-17-13-20-26(21-14-18-25-39-28(41)30(34,35)36)19-12-9-11-16-24-38-27(40)29(31,32)33/h26,37H,2-25H2,1H3,(H,38,40)(H,39,41).
What are the key properties of 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide?
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide has a molecular weight of 603.78 g/mol, XLogP of 8.37, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide is sourced from PubChem (CID 139942199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).