2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole

C48H47Cl2F2N7O10 — CID 159796867

IUPAC2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
SMILESNCC(=O)c1ccc(F)c(O)c1.On1nnc2ccccc21.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(F)c(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H20ClFN2O4.C13H14ClNO3.C8H8FNO2.C6H5N3O/c1-11-13(5-7-17(24-3)20(11)22)8-15(12(2)26)21(29)25-10-19(28)14-4-6-16(23)18(27)9-14;1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18;9-6-2-1-5(3-7(6)11)8(12)4-10;10-9-6-4-2-1-3-5(6)7-8-9/h4-7,9,12,15,26-27H,8,10H2,1-2H3,(H,25,29);4-5,8,10,16H,6H2,1-2H3,(H,17,18);1-3,11H,4,10H2;1-4,10H/t12-,15+;8-,10+;;/m00../s1
InChIKeyNJHAOGNDWKAERL-ROYYEXRKSA-N
MW990.84 g/mol
LogP7.75
Rot. Bonds13

About 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole

2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole (PubChem CID 159796867) has the molecular formula C48H47Cl2F2N7O10 and a molecular weight of 990.84 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
PubChem CID159796867
Molecular FormulaC48H47Cl2F2N7O10
Molecular Weight990.84 g/mol
Exact Mass989.27
IUPAC Name2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
SMILESNCC(=O)c1ccc(F)c(O)c1.On1nnc2ccccc21.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(F)c(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C21H20ClFN2O4.C13H14ClNO3.C8H8FNO2.C6H5N3O/c1-11-13(5-7-17(24-3)20(11)22)8-15(12(2)26)21(29)25-10-19(28)14-4-6-16(23)18(27)9-14;1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18;9-6-2-1-5(3-7(6)11)8(12)4-10;10-9-6-4-2-1-3-5(6)7-8-9/h4-7,9,12,15,26-27H,8,10H2,1-2H3,(H,25,29);4-5,8,10,16H,6H2,1-2H3,(H,17,18);1-3,11H,4,10H2;1-4,10H/t12-,15+;8-,10+;;/m00../s1
InChIKeyNJHAOGNDWKAERL-ROYYEXRKSA-N
XLogP7.75
TPSA267.14 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500990.84
LogP ≤ 57.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole 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

2-amino-1-phenylethanone;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methyl-N-phenacylbutanamide;1-hydroxybenzotriazole
CID 161089312
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
CID 58433514
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
4-cyanobenzohydrazide;(2R,3R)-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanamide;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;methane
CID 161141567
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
CID 160624800
(2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid
CID 159414447
(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
CID 158446013
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 159840087
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole?
The IUPAC name of 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole (CID 159796867) is 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole.
What is the SMILES notation for 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole?
The canonical SMILES for 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole is NCC(=O)c1ccc(F)c(O)c1.On1nnc2ccccc21.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(F)c(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole?
The InChIKey is NJHAOGNDWKAERL-ROYYEXRKSA-N. The full InChI is InChI=1S/C21H20ClFN2O4.C13H14ClNO3.C8H8FNO2.C6H5N3O/c1-11-13(5-7-17(24-3)20(11)22)8-15(12(2)26)21(29)25-10-19(28)14-4-6-16(23)18(27)9-14;1-7-9(4-5-11(15-3)12(7)14)6-10(8(2)16)13(17)18;9-6-2-1-5(3-7(6)11)8(12)4-10;10-9-6-4-2-1-3-5(6)7-8-9/h4-7,9,12,15,26-27H,8,10H2,1-2H3,(H,25,29);4-5,8,10,16H,6H2,1-2H3,(H,17,18);1-3,11H,4,10H2;1-4,10H/t12-,15+;8-,10+;;/m00../s1.
What are the key properties of 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole?
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole has a molecular weight of 990.84 g/mol, XLogP of 7.75, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole is sourced from PubChem (CID 159796867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).