hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate

C18H29F6N3O4 — CID 162211687

IUPAChexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
SMILESCCCCCCOC(=O)N(CCCCCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C18H29F6N3O4/c1-2-3-4-8-13-31-16(30)27(12-10-26-15(29)18(22,23)24)11-7-5-6-9-25-14(28)17(19,20)21/h2-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyZSXRPMGMSPUXLX-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.53
Rot. Bonds14

About hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate

hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate (PubChem CID 162211687) has the molecular formula C18H29F6N3O4 and a molecular weight of 465.44 g/mol. Its IUPAC name is hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate.

Molecular Properties

Compound Namehexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
PubChem CID162211687
Molecular FormulaC18H29F6N3O4
Molecular Weight465.44 g/mol
Exact Mass465.21
IUPAC Namehexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
SMILESCCCCCCOC(=O)N(CCCCCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C18H29F6N3O4/c1-2-3-4-8-13-31-16(30)27(12-10-26-15(29)18(22,23)24)11-7-5-6-9-25-14(28)17(19,20)21/h2-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyZSXRPMGMSPUXLX-UHFFFAOYSA-N
XLogP3.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-[2-[hexoxycarbonyl-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]ethyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 150139824
butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 154195296
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
CID 162144801
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
propyl N,N-diheptylcarbamate
CID 168918832
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
ethyl N,N-di(heptadecyl)carbamate
CID 70629745

Frequently Asked Questions

What is the IUPAC name of hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate?
The IUPAC name of hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate (CID 162211687) is hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate.
What is the SMILES notation for hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate?
The canonical SMILES for hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate is CCCCCCOC(=O)N(CCCCCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F.
What is the InChIKey of hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate?
The InChIKey is ZSXRPMGMSPUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F6N3O4/c1-2-3-4-8-13-31-16(30)27(12-10-26-15(29)18(22,23)24)11-7-5-6-9-25-14(28)17(19,20)21/h2-13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate?
hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate has a molecular weight of 465.44 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate is sourced from PubChem (CID 162211687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).