benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate

C21H20F3NO6 — CID 171856951

IUPACbenzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)18(28)10-16(26)14-6-8-15(9-7-14)19(29)17(27)11-25-20(30)31-12-13-4-2-1-3-5-13/h1-9,17,19,27,29H,10-12H2,(H,25,30)
InChIKeyCGOFRDMVQFXEDF-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.71
Rot. Bonds9

About benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate (PubChem CID 171856951) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
PubChem CID171856951
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)18(28)10-16(26)14-6-8-15(9-7-14)19(29)17(27)11-25-20(30)31-12-13-4-2-1-3-5-13/h1-9,17,19,27,29H,10-12H2,(H,25,30)
InChIKeyCGOFRDMVQFXEDF-UHFFFAOYSA-N
XLogP2.71
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate 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

benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856511
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 171856324

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate (CID 171856951) is benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate is O=C(NCC(O)C(O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate?
The InChIKey is CGOFRDMVQFXEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6/c22-21(23,24)18(28)10-16(26)14-6-8-15(9-7-14)19(29)17(27)11-25-20(30)31-12-13-4-2-1-3-5-13/h1-9,17,19,27,29H,10-12H2,(H,25,30).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate has a molecular weight of 439.39 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate is sourced from PubChem (CID 171856951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).