N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid

C80H76F9IN9O11S3- — CID 157415760

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid
SMILESNCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O4S.C22H25IN3O3S.C21H20F3N3O2S.C8H5F3O2/c30-29(31,32)21-13-5-4-12-20(21)26(37)34-23(25(36)27-35-22-14-6-7-16-24(22)40-27)15-8-9-17-33-28(38)39-18-19-10-2-1-3-11-19;24-23-14-17(20(27)21-26-18-11-4-5-12-19(18)30-21)10-6-7-13-25-22(28)29-15-16-8-2-1-3-9-16;22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-7,10-14,16,23H,8-9,15,17-18H2,(H,33,38)(H,34,37);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-4,7-9,11,16H,5-6,10,12,25H2,(H,26,29);1-4H,(H,12,13)/q;-1;;/t23-;17-;16-;/m010./s1
InChIKeyKGAAHEDMIAJLPA-MLVOVGOQSA-N
MW1733.63 g/mol
LogP14.38
Rot. Bonds31

About N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid (PubChem CID 157415760) has the molecular formula C80H76F9IN9O11S3- and a molecular weight of 1733.63 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid
PubChem CID157415760
Molecular FormulaC80H76F9IN9O11S3-
Molecular Weight1733.63 g/mol
Exact Mass1732.37
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid
SMILESNCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H26F3N3O4S.C22H25IN3O3S.C21H20F3N3O2S.C8H5F3O2/c30-29(31,32)21-13-5-4-12-20(21)26(37)34-23(25(36)27-35-22-14-6-7-16-24(22)40-27)15-8-9-17-33-28(38)39-18-19-10-2-1-3-11-19;24-23-14-17(20(27)21-26-18-11-4-5-12-19(18)30-21)10-6-7-13-25-22(28)29-15-16-8-2-1-3-9-16;22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-7,10-14,16,23H,8-9,15,17-18H2,(H,33,38)(H,34,37);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-4,7-9,11,16H,5-6,10,12,25H2,(H,26,29);1-4H,(H,12,13)/q;-1;;/t23-;17-;16-;/m010./s1
InChIKeyKGAAHEDMIAJLPA-MLVOVGOQSA-N
XLogP14.38
TPSA314.08 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.63
LogP ≤ 514.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid (CID 157415760) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid is NCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid?
The InChIKey is KGAAHEDMIAJLPA-MLVOVGOQSA-N. The full InChI is InChI=1S/C29H26F3N3O4S.C22H25IN3O3S.C21H20F3N3O2S.C8H5F3O2/c30-29(31,32)21-13-5-4-12-20(21)26(37)34-23(25(36)27-35-22-14-6-7-16-24(22)40-27)15-8-9-17-33-28(38)39-18-19-10-2-1-3-11-19;24-23-14-17(20(27)21-26-18-11-4-5-12-19(18)30-21)10-6-7-13-25-22(28)29-15-16-8-2-1-3-9-16;22-21(23,24)14-8-2-1-7-13(14)19(29)26-16(10-5-6-12-25)18(28)20-27-15-9-3-4-11-17(15)30-20;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-7,10-14,16,23H,8-9,15,17-18H2,(H,33,38)(H,34,37);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-4,7-9,11,16H,5-6,10,12,25H2,(H,26,29);1-4H,(H,12,13)/q;-1;;/t23-;17-;16-;/m010./s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid has a molecular weight of 1733.63 g/mol, XLogP of 14.38, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-2-(trifluoromethyl)benzamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexyl]carbamate;2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 157415760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).