[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate

C21H25F3N2O4 — CID 55449749

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(COC(=O)C1CC2CCC1C2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H25F3N2O4/c22-21(23,24)15-3-4-18(26-5-7-29-8-6-26)17(11-15)25-19(27)12-30-20(28)16-10-13-1-2-14(16)9-13/h3-4,11,13-14,16H,1-2,5-10,12H2,(H,25,27)
InChIKeyLHSMOUZULRPSFV-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.46
Rot. Bonds5

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 55449749) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID55449749
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(COC(=O)C1CC2CCC1C2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H25F3N2O4/c22-21(23,24)15-3-4-18(26-5-7-29-8-6-26)17(11-15)25-19(27)12-30-20(28)16-10-13-1-2-14(16)9-13/h3-4,11,13-14,16H,1-2,5-10,12H2,(H,25,27)
InChIKeyLHSMOUZULRPSFV-UHFFFAOYSA-N
XLogP3.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286956
trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230652
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 7669566
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 4831200
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40821592
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4855837
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2418420
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2437347
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997827
2-(4-ethoxyphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16546340
2-(4-methylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2161692

Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 55449749) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate is O=C(COC(=O)C1CC2CCC1C2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LHSMOUZULRPSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c22-21(23,24)15-3-4-18(26-5-7-29-8-6-26)17(11-15)25-19(27)12-30-20(28)16-10-13-1-2-14(16)9-13/h3-4,11,13-14,16H,1-2,5-10,12H2,(H,25,27).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 55449749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).