2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen

C69H63Cl3FN7O4S — CID 160891337

IUPAC2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3cccc(F)c3O)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3N)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3S)cc2Cl)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H18ClFN2O2.C23H20ClN3O.C23H19ClN2OS.3H2/c1-13-6-8-15(9-7-13)18(12-26)17-10-14(2)21(11-19(17)24)27-23(29)16-4-3-5-20(25)22(16)28;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)22(12-20(18)24)27-23(28)17-5-3-4-6-21(17)26;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)21(12-20(18)24)26-23(27)17-5-3-4-6-22(17)28;;;/h3-11,18,28H,1-2H3,(H,27,29);3-12,19H,26H2,1-2H3,(H,27,28);3-12,19,28H,1-2H3,(H,26,27);3*1H
InChIKeySOHPKPWJPCMLMI-UHFFFAOYSA-N
MW1211.73 g/mol
LogP18.05
Rot. Bonds12

About 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen

2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen (PubChem CID 160891337) has the molecular formula C69H63Cl3FN7O4S and a molecular weight of 1211.73 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
PubChem CID160891337
Molecular FormulaC69H63Cl3FN7O4S
Molecular Weight1211.73 g/mol
Exact Mass1209.37
IUPAC Name2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
SMILESCc1ccc(C(C#N)c2cc(C)c(NC(=O)c3cccc(F)c3O)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3N)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3S)cc2Cl)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H18ClFN2O2.C23H20ClN3O.C23H19ClN2OS.3H2/c1-13-6-8-15(9-7-13)18(12-26)17-10-14(2)21(11-19(17)24)27-23(29)16-4-3-5-20(25)22(16)28;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)22(12-20(18)24)27-23(28)17-5-3-4-6-21(17)26;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)21(12-20(18)24)26-23(27)17-5-3-4-6-22(17)28;;;/h3-11,18,28H,1-2H3,(H,27,29);3-12,19H,26H2,1-2H3,(H,27,28);3-12,19,28H,1-2H3,(H,26,27);3*1H
InChIKeySOHPKPWJPCMLMI-UHFFFAOYSA-N
XLogP18.05
TPSA204.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.73
LogP ≤ 518.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen?
The IUPAC name of 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen (CID 160891337) is 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen.
What is the SMILES notation for 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen?
The canonical SMILES for 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen is Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3cccc(F)c3O)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3N)cc2Cl)cc1.Cc1ccc(C(C#N)c2cc(C)c(NC(=O)c3ccccc3S)cc2Cl)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen?
The InChIKey is SOHPKPWJPCMLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2.C23H20ClN3O.C23H19ClN2OS.3H2/c1-13-6-8-15(9-7-13)18(12-26)17-10-14(2)21(11-19(17)24)27-23(29)16-4-3-5-20(25)22(16)28;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)22(12-20(18)24)27-23(28)17-5-3-4-6-21(17)26;1-14-7-9-16(10-8-14)19(13-25)18-11-15(2)21(12-20(18)24)26-23(27)17-5-3-4-6-22(17)28;;;/h3-11,18,28H,1-2H3,(H,27,29);3-12,19H,26H2,1-2H3,(H,27,28);3-12,19,28H,1-2H3,(H,26,27);3*1H.
What are the key properties of 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen?
2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen has a molecular weight of 1211.73 g/mol, XLogP of 18.05, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen is sourced from PubChem (CID 160891337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).