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

C35H34F3N7S — CID 22018696

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)s1
InChIInChI=1S/C35H34F3N7S/c1-44-30(18-32(43-44)35(36,37)38)31-16-15-26(46-31)20-39-19-23-11-13-24(14-12-23)21-45(22-33-41-27-8-2-3-9-28(27)42-33)29-10-4-6-25-7-5-17-40-34(25)29/h2-3,5,7-9,11-18,29,39H,4,6,10,19-22H2,1H3,(H,41,42)
InChIKeyXRNNUWSLIRQDJL-UHFFFAOYSA-N
MW641.77 g/mol
LogP7.81
Rot. Bonds10

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018696) has the molecular formula C35H34F3N7S and a molecular weight of 641.77 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018696
Molecular FormulaC35H34F3N7S
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)s1
InChIInChI=1S/C35H34F3N7S/c1-44-30(18-32(43-44)35(36,37)38)31-16-15-26(46-31)20-39-19-23-11-13-24(14-12-23)21-45(22-33-41-27-8-2-3-9-28(27)42-33)29-10-4-6-25-7-5-17-40-34(25)29/h2-3,5,7-9,11-18,29,39H,4,6,10,19-22H2,1H3,(H,41,42)
InChIKeyXRNNUWSLIRQDJL-UHFFFAOYSA-N
XLogP7.81
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018696) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cn1nc(C(F)(F)F)cc1-c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)s1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is XRNNUWSLIRQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7S/c1-44-30(18-32(43-44)35(36,37)38)31-16-15-26(46-31)20-39-19-23-11-13-24(14-12-23)21-45(22-33-41-27-8-2-3-9-28(27)42-33)29-10-4-6-25-7-5-17-40-34(25)29/h2-3,5,7-9,11-18,29,39H,4,6,10,19-22H2,1H3,(H,41,42).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 641.77 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).