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

C30H23F3N6 — CID 44524989

IUPACN-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C30H23F3N6/c31-30(32,33)24-14-15-27-28(16-24)37-29(36-27)23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-34-18-25-19-35-39(38-25)26-4-2-1-3-5-26/h1-16,19,34H,17-18H2,(H,36,37)
InChIKeyXNNPCMPTHHEWNS-UHFFFAOYSA-N
MW524.55 g/mol
LogP6.79
Rot. Bonds7

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

N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine (PubChem CID 44524989) has the molecular formula C30H23F3N6 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
PubChem CID44524989
Molecular FormulaC30H23F3N6
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC NameN-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C30H23F3N6/c31-30(32,33)24-14-15-27-28(16-24)37-29(36-27)23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-34-18-25-19-35-39(38-25)26-4-2-1-3-5-26/h1-16,19,34H,17-18H2,(H,36,37)
InChIKeyXNNPCMPTHHEWNS-UHFFFAOYSA-N
XLogP6.79
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine (CID 44524989) is N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine.
What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine is FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1.
What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
The InChIKey is XNNPCMPTHHEWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6/c31-30(32,33)24-14-15-27-28(16-24)37-29(36-27)23-12-10-22(11-13-23)21-8-6-20(7-9-21)17-34-18-25-19-35-39(38-25)26-4-2-1-3-5-26/h1-16,19,34H,17-18H2,(H,36,37).
What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine?
N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine has a molecular weight of 524.55 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyltriazol-4-yl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine is sourced from PubChem (CID 44524989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).