7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one

C17H20F3NO7 — CID 129100287

IUPAC7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
SMILESC[C@@H](O)C(CO)OC(O)[C@@H](CO)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C17H20F3NO7/c1-8(24)14(7-23)28-16(26)12(6-22)21-9-2-3-10-11(17(18,19)20)5-15(25)27-13(10)4-9/h2-5,8,12,14,16,21-24,26H,6-7H2,1H3/t8-,12-,14?,16?/m1/s1
InChIKeyKUGFLHDURGYFPD-MCOOHVIFSA-N
MW407.34 g/mol
LogP0.66
Rot. Bonds8

About 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one

7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one (PubChem CID 129100287) has the molecular formula C17H20F3NO7 and a molecular weight of 407.34 g/mol. Its IUPAC name is 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
PubChem CID129100287
Molecular FormulaC17H20F3NO7
Molecular Weight407.34 g/mol
Exact Mass407.12
IUPAC Name7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
SMILESC[C@@H](O)C(CO)OC(O)[C@@H](CO)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C17H20F3NO7/c1-8(24)14(7-23)28-16(26)12(6-22)21-9-2-3-10-11(17(18,19)20)5-15(25)27-13(10)4-9/h2-5,8,12,14,16,21-24,26H,6-7H2,1H3/t8-,12-,14?,16?/m1/s1
InChIKeyKUGFLHDURGYFPD-MCOOHVIFSA-N
XLogP0.66
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one
CID 129100020
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990
2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 168536916
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
(2S)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxypropanehydrazide
CID 2492080
N-[1-(3-chlorophenyl)ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 24606264

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one (CID 129100287) is 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one is C[C@@H](O)C(CO)OC(O)[C@@H](CO)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KUGFLHDURGYFPD-MCOOHVIFSA-N. The full InChI is InChI=1S/C17H20F3NO7/c1-8(24)14(7-23)28-16(26)12(6-22)21-9-2-3-10-11(17(18,19)20)5-15(25)27-13(10)4-9/h2-5,8,12,14,16,21-24,26H,6-7H2,1H3/t8-,12-,14?,16?/m1/s1.
What are the key properties of 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one?
7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 407.34 g/mol, XLogP of 0.66, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 129100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).