4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

C32H28Cl2FN3O2 — CID 59654582

IUPAC4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3c(Cl)cccc3Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C32H28Cl2FN3O2/c1-19(38(2)18-20-6-13-24(35)14-7-20)36-25-15-12-23-16-29(39)31(26(23)17-25)37-32(40)22-10-8-21(9-11-22)30-27(33)4-3-5-28(30)34/h3-15,17,29,31,39H,16,18H2,1-2H3,(H,37,40)/b36-19+/t29-,31-/m1/s1
InChIKeyMZNJNCXNVXZZJJ-XJBJVIFUSA-N
MW576.50 g/mol
LogP7.37
Rot. Bonds6

About 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 59654582) has the molecular formula C32H28Cl2FN3O2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID59654582
Molecular FormulaC32H28Cl2FN3O2
Molecular Weight576.50 g/mol
Exact Mass575.15
IUPAC Name4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3c(Cl)cccc3Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C32H28Cl2FN3O2/c1-19(38(2)18-20-6-13-24(35)14-7-20)36-25-15-12-23-16-29(39)31(26(23)17-25)37-32(40)22-10-8-21(9-11-22)30-27(33)4-3-5-28(30)34/h3-15,17,29,31,39H,16,18H2,1-2H3,(H,37,40)/b36-19+/t29-,31-/m1/s1
InChIKeyMZNJNCXNVXZZJJ-XJBJVIFUSA-N
XLogP7.37
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (CID 59654582) is 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3c(Cl)cccc3Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is MZNJNCXNVXZZJJ-XJBJVIFUSA-N. The full InChI is InChI=1S/C32H28Cl2FN3O2/c1-19(38(2)18-20-6-13-24(35)14-7-20)36-25-15-12-23-16-29(39)31(26(23)17-25)37-32(40)22-10-8-21(9-11-22)30-27(33)4-3-5-28(30)34/h3-15,17,29,31,39H,16,18H2,1-2H3,(H,37,40)/b36-19+/t29-,31-/m1/s1.
What are the key properties of 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 576.50 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 59654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).