[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate

C20H14F3NO5 — CID 2102651

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3NO5/c1-11(18(26)24-13-8-6-12(7-9-13)20(21,22)23)28-19(27)17-10-15(25)14-4-2-3-5-16(14)29-17/h2-11H,1H3,(H,24,26)/t11-/m0/s1
InChIKeyWJKYNRVGVIBZSD-NSHDSACASA-N
MW405.33 g/mol
LogP4.00
Rot. Bonds4

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate (PubChem CID 2102651) has the molecular formula C20H14F3NO5 and a molecular weight of 405.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate
PubChem CID2102651
Molecular FormulaC20H14F3NO5
Molecular Weight405.33 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3NO5/c1-11(18(26)24-13-8-6-12(7-9-13)20(21,22)23)28-19(27)17-10-15(25)14-4-2-3-5-16(14)29-17/h2-11H,1H3,(H,24,26)/t11-/m0/s1
InChIKeyWJKYNRVGVIBZSD-NSHDSACASA-N
XLogP4.00
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-oxochromene-3-carboxylate
CID 7785575
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2445849
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7765345
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate (CID 2102651) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate is C[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate?
The InChIKey is WJKYNRVGVIBZSD-NSHDSACASA-N. The full InChI is InChI=1S/C20H14F3NO5/c1-11(18(26)24-13-8-6-12(7-9-13)20(21,22)23)28-19(27)17-10-15(25)14-4-2-3-5-16(14)29-17/h2-11H,1H3,(H,24,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate has a molecular weight of 405.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2102651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).