N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide

C28H48F6N5O8P — CID 144795138

IUPACN-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide
SMILESCCCN(CCC)P(OCCC#N)OCC(COCCCNC=O)(COCCCNC(=O)C(F)(F)F)COCCCNC(=O)C(F)(F)F
InChIInChI=1S/C28H48F6N5O8P/c1-3-13-39(14-4-2)48(46-18-5-9-35)47-22-26(19-43-15-6-10-36-23-40,20-44-16-7-11-37-24(41)27(29,30)31)21-45-17-8-12-38-25(42)28(32,33)34/h23H,3-8,10-22H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)
InChIKeyRLABXPPQVQYFCS-UHFFFAOYSA-N
MW727.68 g/mol
LogP3.59
Rot. Bonds30

About N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide

N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide (PubChem CID 144795138) has the molecular formula C28H48F6N5O8P and a molecular weight of 727.68 g/mol. Its IUPAC name is N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide
PubChem CID144795138
Molecular FormulaC28H48F6N5O8P
Molecular Weight727.68 g/mol
Exact Mass727.31
IUPAC NameN-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide
SMILESCCCN(CCC)P(OCCC#N)OCC(COCCCNC=O)(COCCCNC(=O)C(F)(F)F)COCCCNC(=O)C(F)(F)F
InChIInChI=1S/C28H48F6N5O8P/c1-3-13-39(14-4-2)48(46-18-5-9-35)47-22-26(19-43-15-6-10-36-23-40,20-44-16-7-11-37-24(41)27(29,30)31)21-45-17-8-12-38-25(42)28(32,33)34/h23H,3-8,10-22H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)
InChIKeyRLABXPPQVQYFCS-UHFFFAOYSA-N
XLogP3.59
TPSA160.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.68
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 88925286
2,2,2-trifluoro-N-(3-formamidopropyl)acetamide
CID 110461270
3-[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-[[3-(4,4-diethoxybutylamino)-3-oxopropoxy]methyl]-3-propoxypropoxy]-N-(4,4-diethoxybutyl)propanamide
CID 142086082
N-(5-cyanopentyl)-2,2,2-trifluoroacetamide
CID 130012441
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
CID 158870030
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
CID 162144801
butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 154195296
N-[6-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 54183086

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide (CID 144795138) is N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide is CCCN(CCC)P(OCCC#N)OCC(COCCCNC=O)(COCCCNC(=O)C(F)(F)F)COCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is RLABXPPQVQYFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F6N5O8P/c1-3-13-39(14-4-2)48(46-18-5-9-35)47-22-26(19-43-15-6-10-36-23-40,20-44-16-7-11-37-24(41)27(29,30)31)21-45-17-8-12-38-25(42)28(32,33)34/h23H,3-8,10-22H2,1-2H3,(H,36,40)(H,37,41)(H,38,42).
What are the key properties of N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide?
N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 727.68 g/mol, XLogP of 3.59, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 144795138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).