butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate

C24H41F6N3O4 — CID 162144801

IUPACbutyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
SMILESCCCCOC(=O)N(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C24H41F6N3O4/c1-2-3-19-37-22(36)33(18-14-10-6-8-12-16-32-21(35)24(28,29)30)17-13-9-5-4-7-11-15-31-20(34)23(25,26)27/h2-19H2,1H3,(H,31,34)(H,32,35)
InChIKeyZKKIEWIRVKUHSS-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.87
Rot. Bonds20

About butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate

butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate (PubChem CID 162144801) has the molecular formula C24H41F6N3O4 and a molecular weight of 549.60 g/mol. Its IUPAC name is butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate.

Molecular Properties

Compound Namebutyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
PubChem CID162144801
Molecular FormulaC24H41F6N3O4
Molecular Weight549.60 g/mol
Exact Mass549.30
IUPAC Namebutyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
SMILESCCCCOC(=O)N(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C24H41F6N3O4/c1-2-3-19-37-22(36)33(18-14-10-6-8-12-16-32-21(35)24(28,29)30)17-13-9-5-4-7-11-15-31-20(34)23(25,26)27/h2-19H2,1H3,(H,31,34)(H,32,35)
InChIKeyZKKIEWIRVKUHSS-UHFFFAOYSA-N
XLogP5.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.87
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

butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 154195296
hexyl N-[2-[hexoxycarbonyl-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]ethyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 150139824
hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
CID 162211687
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
methyl-[(2R)-4-[phenylmethoxycarbonyl-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]butan-2-yl]carbamic acid
CID 21308379
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999

Frequently Asked Questions

What is the IUPAC name of butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate?
The IUPAC name of butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate (CID 162144801) is butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate.
What is the SMILES notation for butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate?
The canonical SMILES for butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate is CCCCOC(=O)N(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate?
The InChIKey is ZKKIEWIRVKUHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F6N3O4/c1-2-3-19-37-22(36)33(18-14-10-6-8-12-16-32-21(35)24(28,29)30)17-13-9-5-4-7-11-15-31-20(34)23(25,26)27/h2-19H2,1H3,(H,31,34)(H,32,35).
What are the key properties of butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate?
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate has a molecular weight of 549.60 g/mol, XLogP of 5.87, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate is sourced from PubChem (CID 162144801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).