[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate

C23H39F6NO3 — CID 58743294

IUPAC[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C23H39F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(33-21(32)23(27,28)29)18(2)30-20(31)22(24,25)26/h18-19H,3-17H2,1-2H3,(H,30,31)/t18-,19+/m0/s1
InChIKeyYTRFBNMBEOOJDN-RBUKOAKNSA-N
MW491.56 g/mol
LogP7.40
Rot. Bonds18

About [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate

[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 58743294) has the molecular formula C23H39F6NO3 and a molecular weight of 491.56 g/mol. Its IUPAC name is [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate
PubChem CID58743294
Molecular FormulaC23H39F6NO3
Molecular Weight491.56 g/mol
Exact Mass491.28
IUPAC Name[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C23H39F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(33-21(32)23(27,28)29)18(2)30-20(31)22(24,25)26/h18-19H,3-17H2,1-2H3,(H,30,31)/t18-,19+/m0/s1
InChIKeyYTRFBNMBEOOJDN-RBUKOAKNSA-N
XLogP7.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate (CID 58743294) is [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is YTRFBNMBEOOJDN-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H39F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(33-21(32)23(27,28)29)18(2)30-20(31)22(24,25)26/h18-19H,3-17H2,1-2H3,(H,30,31)/t18-,19+/m0/s1.
What are the key properties of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 491.56 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]nonadecan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).