[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate

C98H75F7N10O18S — CID 172960397

IUPAC[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate
SMILESC/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.CC(=O)C(=O)O/N=C/c1cccc[n+]1C.CC(C)C(=O)O/N=C/c1cccnc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H15F3N2O3.C22H12N2O3.C19H15NO2.C14H10FNO2.C10H11N2O3.C10H12N2O2.CHF3O3S/c23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12;1-8(13)10(14)15-11-7-9-5-3-4-6-12(9)2;1-8(2)10(13)14-12-7-9-4-3-5-11-6-9;2-1(3,4)8(5,6)7/h1-14H,(H,26,27,28);1-12H;2-13H,1H3;1-10H;3-7H,1-2H3;3-8H,1-2H3;(H,5,6,7)/q;;;;+1;;/p-1/b;24-19+;20-14+;16-10+;11-7+;12-7+;
InChIKeyADYRJYJRPIVDPM-MAGUBGNCSA-M
MW1845.78 g/mol
LogP17.72
Rot. Bonds19

About [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate

[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate (PubChem CID 172960397) has the molecular formula C98H75F7N10O18S and a molecular weight of 1845.78 g/mol. Its IUPAC name is [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate
PubChem CID172960397
Molecular FormulaC98H75F7N10O18S
Molecular Weight1845.78 g/mol
Exact Mass1844.49
IUPAC Name[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate
SMILESC/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.CC(=O)C(=O)O/N=C/c1cccc[n+]1C.CC(C)C(=O)O/N=C/c1cccnc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H15F3N2O3.C22H12N2O3.C19H15NO2.C14H10FNO2.C10H11N2O3.C10H12N2O2.CHF3O3S/c23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12;1-8(13)10(14)15-11-7-9-5-3-4-6-12(9)2;1-8(2)10(13)14-12-7-9-4-3-5-11-6-9;2-1(3,4)8(5,6)7/h1-14H,(H,26,27,28);1-12H;2-13H,1H3;1-10H;3-7H,1-2H3;3-8H,1-2H3;(H,5,6,7)/q;;;;+1;;/p-1/b;24-19+;20-14+;16-10+;11-7+;12-7+;
InChIKeyADYRJYJRPIVDPM-MAGUBGNCSA-M
XLogP17.72
TPSA392.96 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.78
LogP ≤ 517.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate with MolForge

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Related Compounds

[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate
CID 172956828
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;(1,3-dihydroinden-2-ylideneamino) 3-chlorobenzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;trifluoromethanesulfonate;chloride
CID 172982593
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] cyclohexanecarboxylate;[(E)-[phenyl(pyridin-2-yl)methylidene]amino] benzoate
CID 172980613
N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 4836895
4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-pyridin-3-ylprop-2-enamide
CID 174709439
N-[(Z)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312293
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzenesulfonate;[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-1,2-diphenylethylidene]amino] benzenesulfonate;(benzhydrylideneamino) 4-methylbenzenesulfonate;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-phenylethylideneamino] naphthalene-1-sulfinate;[(E)-[phenyl(pyridin-1-ium-2-yl)methylidene]amino] benzenesulfonate;trifluoromethanesulfonate
CID 172935699
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
(2S)-2-naphthalen-1-yloxy-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide
CID 5393557
N-[(Z)-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787803
1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42718822
N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19320777

Frequently Asked Questions

What is the IUPAC name of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate?
The IUPAC name of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate (CID 172960397) is [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate is C/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.CC(=O)C(=O)O/N=C/c1cccc[n+]1C.CC(C)C(=O)O/N=C/c1cccnc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate?
The InChIKey is ADYRJYJRPIVDPM-MAGUBGNCSA-M. The full InChI is InChI=1S/C22H15F3N2O3.C22H12N2O3.C19H15NO2.C14H10FNO2.C10H11N2O3.C10H12N2O2.CHF3O3S/c23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12;1-8(13)10(14)15-11-7-9-5-3-4-6-12(9)2;1-8(2)10(13)14-12-7-9-4-3-5-11-6-9;2-1(3,4)8(5,6)7/h1-14H,(H,26,27,28);1-12H;2-13H,1H3;1-10H;3-7H,1-2H3;3-8H,1-2H3;(H,5,6,7)/q;;;;+1;;/p-1/b;24-19+;20-14+;16-10+;11-7+;12-7+;.
What are the key properties of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate?
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate has a molecular weight of 1845.78 g/mol, XLogP of 17.72, 19 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate is sourced from PubChem (CID 172960397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).