(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate

C20H25F3N2O7S — CID 90187353

IUPAC(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)OC(=O)C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C20H25F3N2O7S/c1-33(28,29)25(7-6-24-8-10-30-11-9-24)15-4-5-16(17(12-15)31-13-14-2-3-14)18(26)32-19(27)20(21,22)23/h4-5,12,14H,2-3,6-11,13H2,1H3
InChIKeyGGKXQLFFIXMHGW-UHFFFAOYSA-N
MW494.49 g/mol
LogP1.82
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate

(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate (PubChem CID 90187353) has the molecular formula C20H25F3N2O7S and a molecular weight of 494.49 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
PubChem CID90187353
Molecular FormulaC20H25F3N2O7S
Molecular Weight494.49 g/mol
Exact Mass494.13
IUPAC Name(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)OC(=O)C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C20H25F3N2O7S/c1-33(28,29)25(7-6-24-8-10-30-11-9-24)15-4-5-16(17(12-15)31-13-14-2-3-14)18(26)32-19(27)20(21,22)23/h4-5,12,14H,2-3,6-11,13H2,1H3
InChIKeyGGKXQLFFIXMHGW-UHFFFAOYSA-N
XLogP1.82
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate (CID 90187353) is (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)OC(=O)C(F)(F)F)c(OCC2CC2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
The InChIKey is GGKXQLFFIXMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O7S/c1-33(28,29)25(7-6-24-8-10-30-11-9-24)15-4-5-16(17(12-15)31-13-14-2-3-14)18(26)32-19(27)20(21,22)23/h4-5,12,14H,2-3,6-11,13H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
(2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate has a molecular weight of 494.49 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate is sourced from PubChem (CID 90187353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).