4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide

C84H100F3N9O14 — CID 160923706

IUPAC4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1
InChIInChI=1S/C21H20N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeySSJFNJAAGSTCOT-UHFFFAOYSA-N
MW1516.77 g/mol
LogP17.03
Rot. Bonds34

About 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide

4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide (PubChem CID 160923706) has the molecular formula C84H100F3N9O14 and a molecular weight of 1516.77 g/mol. Its IUPAC name is 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide.

Molecular Properties

Compound Name4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
PubChem CID160923706
Molecular FormulaC84H100F3N9O14
Molecular Weight1516.77 g/mol
Exact Mass1515.73
IUPAC Name4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1
InChIInChI=1S/C21H20N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeySSJFNJAAGSTCOT-UHFFFAOYSA-N
XLogP17.03
TPSA374.57 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.77
LogP ≤ 517.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide with MolForge

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Related Compounds

[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester
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Ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533806
pyridin-3-ylmethyl N-[[4-[(2-amino-5-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 10834447
Methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
CID 25155418
Pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate
CID 118221163
pyridin-3-ylmethyl N-[[4-[(2-amino-5-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9977701
pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate
CID 10502119
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459607
methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459591
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459598

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The IUPAC name of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide (CID 160923706) is 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide.
What is the SMILES notation for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The canonical SMILES for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide is CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1.
What is the InChIKey of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The InChIKey is SSJFNJAAGSTCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-12H,13-14,22H2,(H,24,27)(H,25,26);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide has a molecular weight of 1516.77 g/mol, XLogP of 17.03, 34 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide is sourced from PubChem (CID 160923706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).