[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C22H16F3NO6 — CID 42976953

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3NO6/c1-12(20(27)26-15-5-6-17-19(10-15)30-11-29-17)31-21(28)18-8-7-16(32-18)13-3-2-4-14(9-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,26,27)
InChIKeyWGRPVOPFMZPGOE-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.88
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 42976953) has the molecular formula C22H16F3NO6 and a molecular weight of 447.37 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID42976953
Molecular FormulaC22H16F3NO6
Molecular Weight447.37 g/mol
Exact Mass447.09
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16F3NO6/c1-12(20(27)26-15-5-6-17-19(10-15)30-11-29-17)31-21(28)18-8-7-16(32-18)13-3-2-4-14(9-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,26,27)
InChIKeyWGRPVOPFMZPGOE-UHFFFAOYSA-N
XLogP4.88
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 8942658
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2573897
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42893729
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43008598
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 7755225
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 42976953) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is CC(OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is WGRPVOPFMZPGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO6/c1-12(20(27)26-15-5-6-17-19(10-15)30-11-29-17)31-21(28)18-8-7-16(32-18)13-3-2-4-14(9-13)22(23,24)25/h2-10,12H,11H2,1H3,(H,26,27).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 447.37 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 42976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).