N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid

C79H74F9N9O8 — CID 163485097

IUPACN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCC(N)c1cccc(F)c1F.CC(C)(C)OC(=O)NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.[H]/N=C(\F)c1cc(-c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C28H26F3N3O3.C23H18F3N3O.C15H12FNO2.C13H18F2N2O2/c1-28(2,3)37-27(36)33-15-23(20-8-5-9-22(29)24(20)30)34-26(35)18-7-4-6-16(12-18)17-10-11-19-14-32-25(31)21(19)13-17;24-19-6-2-5-17(21(19)25)20(11-27)29-23(30)15-4-1-3-13(9-15)14-7-8-16-12-28-22(26)18(16)10-14;1-9-5-6-11(8-13(9)14(16)17)10-3-2-4-12(7-10)15(18)19;1-13(2,3)19-12(18)17-7-10(16)8-5-4-6-9(14)11(8)15/h4-13,23H,14-15H2,1-3H3,(H,33,36)(H,34,35);1-10,20H,11-12,27H2,(H,29,30);2-8,17H,1H3,(H,18,19);4-6,10H,7,16H2,1-3H3,(H,17,18)/b;;17-14-;
InChIKeyCHWXWRJUVYNZJW-AUEUYKKLSA-N
MW1448.50 g/mol
LogP16.29
Rot. Bonds17

About N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid

N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid (PubChem CID 163485097) has the molecular formula C79H74F9N9O8 and a molecular weight of 1448.50 g/mol. Its IUPAC name is N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid.

Molecular Properties

Compound NameN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid
PubChem CID163485097
Molecular FormulaC79H74F9N9O8
Molecular Weight1448.50 g/mol
Exact Mass1447.55
IUPAC NameN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCC(N)c1cccc(F)c1F.CC(C)(C)OC(=O)NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.[H]/N=C(\F)c1cc(-c2cccc(C(=O)O)c2)ccc1C
InChIInChI=1S/C28H26F3N3O3.C23H18F3N3O.C15H12FNO2.C13H18F2N2O2/c1-28(2,3)37-27(36)33-15-23(20-8-5-9-22(29)24(20)30)34-26(35)18-7-4-6-16(12-18)17-10-11-19-14-32-25(31)21(19)13-17;24-19-6-2-5-17(21(19)25)20(11-27)29-23(30)15-4-1-3-13(9-15)14-7-8-16-12-28-22(26)18(16)10-14;1-9-5-6-11(8-13(9)14(16)17)10-3-2-4-12(7-10)15(18)19;1-13(2,3)19-12(18)17-7-10(16)8-5-4-6-9(14)11(8)15/h4-13,23H,14-15H2,1-3H3,(H,33,36)(H,34,35);1-10,20H,11-12,27H2,(H,29,30);2-8,17H,1H3,(H,18,19);4-6,10H,7,16H2,1-3H3,(H,17,18)/b;;17-14-;
InChIKeyCHWXWRJUVYNZJW-AUEUYKKLSA-N
XLogP16.29
TPSA272.77 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.50
LogP ≤ 516.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid with MolForge

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Related Compounds

2-[[5-(3-Carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid
CID 123172427
N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;methane;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 157955111
N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 159944189
2-[(4-Acetyl-2-fluorophenyl)methylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2-aminoethyl]carbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid;2-[2-(4-carboxyphenyl)propan-2-ylcarbamoyl]benzoic acid;tris(2-[[4-(2-oxopropyl)phenyl]methylcarbamoyl]benzoic acid)
CID 160018179
lithium;4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoate;hydroxide
CID 157564108
4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide;methane
CID 157732148
lithium;2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid;methyl 4-[(1R)-1-aminobutyl]benzoate;methyl 3-aminopropanoate;methyl 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydroxide;dihydrochloride
CID 157746040
cis-(3R,5S)-3,5-dimethylcyclohexan-1-one;4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoic acid;2-(4-fluorophenyl)propanoic acid;methyl 4-[(3S)-6-amino-6-(4-fluorophenyl)-5-oxohexan-3-yl]benzoate;methyl 4-[(1R)-1-aminopropyl]benzoate;methyl 4-[(1R)-1-[2-(4-fluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]propyl]benzoate;hydrochloride
CID 158138031
4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride
CID 158589611
bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride
CID 158630077
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[(2E)-2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;tert-butyl N-[2-[(2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl)amino]ethyl]carbamate;tert-butyl N-[2-[[(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonyl]amino]ethyl]carbamate;2-butylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 158725036
tert-butyl 3-aminopropanoate;tert-butyl 3-[[4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoyl]amino]propanoate;4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-methylpropyl]benzoic acid;hydrochloride
CID 158906860

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid?
The IUPAC name of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid (CID 163485097) is N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid.
What is the SMILES notation for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid?
The canonical SMILES for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid is CC(C)(C)OC(=O)NCC(N)c1cccc(F)c1F.CC(C)(C)OC(=O)NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1F.[H]/N=C(\F)c1cc(-c2cccc(C(=O)O)c2)ccc1C.
What is the InChIKey of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid?
The InChIKey is CHWXWRJUVYNZJW-AUEUYKKLSA-N. The full InChI is InChI=1S/C28H26F3N3O3.C23H18F3N3O.C15H12FNO2.C13H18F2N2O2/c1-28(2,3)37-27(36)33-15-23(20-8-5-9-22(29)24(20)30)34-26(35)18-7-4-6-16(12-18)17-10-11-19-14-32-25(31)21(19)13-17;24-19-6-2-5-17(21(19)25)20(11-27)29-23(30)15-4-1-3-13(9-15)14-7-8-16-12-28-22(26)18(16)10-14;1-9-5-6-11(8-13(9)14(16)17)10-3-2-4-12(7-10)15(18)19;1-13(2,3)19-12(18)17-7-10(16)8-5-4-6-9(14)11(8)15/h4-13,23H,14-15H2,1-3H3,(H,33,36)(H,34,35);1-10,20H,11-12,27H2,(H,29,30);2-8,17H,1H3,(H,18,19);4-6,10H,7,16H2,1-3H3,(H,17,18)/b;;17-14-;.
What are the key properties of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid?
N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid has a molecular weight of 1448.50 g/mol, XLogP of 16.29, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid is sourced from PubChem (CID 163485097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).