N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C37H34F3N5O — CID 22018743

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC(F)(F)c1cccc(-c2ccc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)o2)c1
InChIInChI=1S/C37H34F3N5O/c38-37(39,40)29-9-3-7-28(20-29)34-18-17-30(46-34)22-41-21-25-13-15-26(16-14-25)23-45(24-35-43-31-10-1-2-11-32(31)44-35)33-12-4-6-27-8-5-19-42-36(27)33/h1-3,5,7-11,13-20,33,41H,4,6,12,21-24H2,(H,43,44)
InChIKeyOCKYFUGHSKBYHZ-UHFFFAOYSA-N
MW621.71 g/mol
LogP8.61
Rot. Bonds10

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018743) has the molecular formula C37H34F3N5O and a molecular weight of 621.71 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018743
Molecular FormulaC37H34F3N5O
Molecular Weight621.71 g/mol
Exact Mass621.27
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC(F)(F)c1cccc(-c2ccc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)o2)c1
InChIInChI=1S/C37H34F3N5O/c38-37(39,40)29-9-3-7-28(20-29)34-18-17-30(46-34)22-41-21-25-13-15-26(16-14-25)23-45(24-35-43-31-10-1-2-11-32(31)44-35)33-12-4-6-27-8-5-19-42-36(27)33/h1-3,5,7-11,13-20,33,41H,4,6,12,21-24H2,(H,43,44)
InChIKeyOCKYFUGHSKBYHZ-UHFFFAOYSA-N
XLogP8.61
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018743) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC(F)(F)c1cccc(-c2ccc(CNCc3ccc(CN(Cc4nc5ccccc5[nH]4)C4CCCc5cccnc54)cc3)o2)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is OCKYFUGHSKBYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5O/c38-37(39,40)29-9-3-7-28(20-29)34-18-17-30(46-34)22-41-21-25-13-15-26(16-14-25)23-45(24-35-43-31-10-1-2-11-32(31)44-35)33-12-4-6-27-8-5-19-42-36(27)33/h1-3,5,7-11,13-20,33,41H,4,6,12,21-24H2,(H,43,44).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 621.71 g/mol, XLogP of 8.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).