1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine

C28H22F3N3 — CID 44524496

IUPAC1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H22F3N3/c29-28(30,31)24-13-14-25-26(16-24)34-27(33-25)22-11-9-21(10-12-22)23-8-4-7-20(15-23)18-32-17-19-5-2-1-3-6-19/h1-16,32H,17-18H2,(H,33,34)
InChIKeyJCPFUCULGHUILN-UHFFFAOYSA-N
MW457.50 g/mol
LogP7.21
Rot. Bonds6

About 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine

1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine (PubChem CID 44524496) has the molecular formula C28H22F3N3 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
PubChem CID44524496
Molecular FormulaC28H22F3N3
Molecular Weight457.50 g/mol
Exact Mass457.18
IUPAC Name1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)cc3)[nH]c2c1
InChIInChI=1S/C28H22F3N3/c29-28(30,31)24-13-14-25-26(16-24)34-27(33-25)22-11-9-21(10-12-22)23-8-4-7-20(15-23)18-32-17-19-5-2-1-3-6-19/h1-16,32H,17-18H2,(H,33,34)
InChIKeyJCPFUCULGHUILN-UHFFFAOYSA-N
XLogP7.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine?
The IUPAC name of 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine (CID 44524496) is 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine is FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(CNCc5ccccc5)c4)cc3)[nH]c2c1.
What is the InChIKey of 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine?
The InChIKey is JCPFUCULGHUILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3/c29-28(30,31)24-13-14-25-26(16-24)34-27(33-25)22-11-9-21(10-12-22)23-8-4-7-20(15-23)18-32-17-19-5-2-1-3-6-19/h1-16,32H,17-18H2,(H,33,34).
What are the key properties of 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine?
1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine has a molecular weight of 457.50 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]methanamine is sourced from PubChem (CID 44524496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).