[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

C21H17F6NO4 — CID 55526351

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H17F6NO4/c1-11(18(29)28-16-6-7-31-17-5-3-2-4-15(16)17)32-19(30)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-5,8-11,16H,6-7H2,1H3,(H,28,29)
InChIKeyDCQMROKSKKXTTC-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.91
Rot. Bonds4

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 55526351) has the molecular formula C21H17F6NO4 and a molecular weight of 461.36 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID55526351
Molecular FormulaC21H17F6NO4
Molecular Weight461.36 g/mol
Exact Mass461.11
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H17F6NO4/c1-11(18(29)28-16-6-7-31-17-5-3-2-4-15(16)17)32-19(30)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-5,8-11,16H,6-7H2,1H3,(H,28,29)
InChIKeyDCQMROKSKKXTTC-UHFFFAOYSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55523609
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55540332
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55540515
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 55526216
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 97185800
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55524308
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523685

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate (CID 55526351) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is CC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is DCQMROKSKKXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO4/c1-11(18(29)28-16-6-7-31-17-5-3-2-4-15(16)17)32-19(30)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-5,8-11,16H,6-7H2,1H3,(H,28,29).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 461.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 55526351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).