N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H31F3N6 — CID 20763986

About N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 20763986) has the molecular formula C32H31F3N6 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 20763986
• Molecular Formula: C32H31F3N6
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: FC(F)(F)c1cccc2[nH]c(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)nc12
• InChI: InChI=1S/C32H31F3N6/c33-32(34,35)26-9-4-10-27-31(26)40-29(39-27)21-41(28-11-3-6-24-7-5-17-38-30(24)28)20-23-14-12-22(13-15-23)18-36-19-25-8-1-2-16-37-25/h1-2,4-5,7-10,12-17,28,36H,3,6,11,18-21H2,(H,39,40)
• InChIKey: IWNUKNXINIQDMF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 20763986) is N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC(F)(F)c1cccc2[nH]c(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)nc12.

What is the InChIKey of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is IWNUKNXINIQDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6/c33-32(34,35)26-9-4-10-27-31(26)40-29(39-27)21-41(28-11-3-6-24-7-5-17-38-30(24)28)20-23-14-12-22(13-15-23)18-36-19-25-8-1-2-16-37-25/h1-2,4-5,7-10,12-17,28,36H,3,6,11,18-21H2,(H,39,40).

What are the key properties of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 556.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 20763986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).