N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine

C27H28ClFN4 — CID 159945886

IUPACN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine
SMILESCc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C27H28ClFN4/c1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19/h4-11,20,30H,12-15H2,1-3H3,(H,31,32)
InChIKeyURCWXHUTPWNGOQ-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.10
Rot. Bonds6

About N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine

N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine (PubChem CID 159945886) has the molecular formula C27H28ClFN4 and a molecular weight of 463.00 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine
PubChem CID159945886
Molecular FormulaC27H28ClFN4
Molecular Weight463.00 g/mol
Exact Mass462.20
IUPAC NameN-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine
SMILESCc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C27H28ClFN4/c1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19/h4-11,20,30H,12-15H2,1-3H3,(H,31,32)
InChIKeyURCWXHUTPWNGOQ-UHFFFAOYSA-N
XLogP6.10
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine?
The IUPAC name of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine (CID 159945886) is N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine?
The canonical SMILES for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine is Cc1ccccc1-c1cc(Cl)cc2c1nc(NCC1CNC1)n2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine?
The InChIKey is URCWXHUTPWNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4/c1-16-6-4-5-7-22(16)23-10-21(28)11-24-26(23)32-27(31-14-20-12-30-13-20)33(24)15-19-8-17(2)25(29)18(3)9-19/h4-11,20,30H,12-15H2,1-3H3,(H,31,32).
What are the key properties of N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine?
N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine has a molecular weight of 463.00 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine is sourced from PubChem (CID 159945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).