(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

C21H22F6N2O6 — CID 140667746

IUPAC(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN1CC[C@H](Oc2ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1
InChIInChI=1S/C21H22F6N2O6/c1-28-7-4-14(11-28)34-13-2-3-15(17(30)35-19(32)21(25,26)27)16(10-13)29(18(31)20(22,23)24)12-5-8-33-9-6-12/h2-3,10,12,14H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyYQYXZZGTBJVUJR-AWEZNQCLSA-N
MW512.40 g/mol
LogP3.09
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate

(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 140667746) has the molecular formula C21H22F6N2O6 and a molecular weight of 512.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID140667746
Molecular FormulaC21H22F6N2O6
Molecular Weight512.40 g/mol
Exact Mass512.14
IUPAC Name(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCN1CC[C@H](Oc2ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1
InChIInChI=1S/C21H22F6N2O6/c1-28-7-4-14(11-28)34-13-2-3-15(17(30)35-19(32)21(25,26)27)16(10-13)29(18(31)20(22,23)24)12-5-8-33-9-6-12/h2-3,10,12,14H,4-9,11H2,1H3/t14-/m0/s1
InChIKeyYQYXZZGTBJVUJR-AWEZNQCLSA-N
XLogP3.09
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 140667746) is (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is CN1CC[C@H](Oc2ccc(C(=O)OC(=O)C(F)(F)F)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is YQYXZZGTBJVUJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F6N2O6/c1-28-7-4-14(11-28)34-13-2-3-15(17(30)35-19(32)21(25,26)27)16(10-13)29(18(31)20(22,23)24)12-5-8-33-9-6-12/h2-3,10,12,14H,4-9,11H2,1H3/t14-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate?
(2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 512.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 140667746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).