N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine

C24H23Cl2FN4 — CID 151920500

IUPACN'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(Cn2c(NCCN)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C24H23Cl2FN4/c1-14-9-16(10-15(2)22(14)27)13-31-21-12-17(25)11-19(18-5-3-4-6-20(18)26)23(21)30-24(31)29-8-7-28/h3-6,9-12H,7-8,13,28H2,1-2H3,(H,29,30)
InChIKeySWRDCDACEVMXGI-UHFFFAOYSA-N
MW457.38 g/mol
LogP6.18
Rot. Bonds6

About N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine

N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine (PubChem CID 151920500) has the molecular formula C24H23Cl2FN4 and a molecular weight of 457.38 g/mol. Its IUPAC name is N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
PubChem CID151920500
Molecular FormulaC24H23Cl2FN4
Molecular Weight457.38 g/mol
Exact Mass456.13
IUPAC NameN'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
SMILESCc1cc(Cn2c(NCCN)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C24H23Cl2FN4/c1-14-9-16(10-15(2)22(14)27)13-31-21-12-17(25)11-19(18-5-3-4-6-20(18)26)23(21)30-24(31)29-8-7-28/h3-6,9-12H,7-8,13,28H2,1-2H3,(H,29,30)
InChIKeySWRDCDACEVMXGI-UHFFFAOYSA-N
XLogP6.18
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine (CID 151920500) is N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine is Cc1cc(Cn2c(NCCN)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
The InChIKey is SWRDCDACEVMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN4/c1-14-9-16(10-15(2)22(14)27)13-31-21-12-17(25)11-19(18-5-3-4-6-20(18)26)23(21)30-24(31)29-8-7-28/h3-6,9-12H,7-8,13,28H2,1-2H3,(H,29,30).
What are the key properties of N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine?
N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine has a molecular weight of 457.38 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 151920500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).