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

C39H39F3N6 — CID 68899280

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1cc(C(NCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c2cccc(C(F)(F)F)c2)c(C)[nH]1
InChIInChI=1S/C39H39F3N6/c1-25-20-32(26(2)45-25)37(30-9-5-11-31(21-30)39(40,41)42)44-22-27-15-17-28(18-16-27)23-48(24-36-46-33-12-3-4-13-34(33)47-36)35-14-6-8-29-10-7-19-43-38(29)35/h3-5,7,9-13,15-21,35,37,44-45H,6,8,14,22-24H2,1-2H3,(H,46,47)
InChIKeyQBCSJWHZWIIECJ-UHFFFAOYSA-N
MW648.78 g/mol
LogP8.88
Rot. Bonds10

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 68899280) has the molecular formula C39H39F3N6 and a molecular weight of 648.78 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID68899280
Molecular FormulaC39H39F3N6
Molecular Weight648.78 g/mol
Exact Mass648.32
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1cc(C(NCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c2cccc(C(F)(F)F)c2)c(C)[nH]1
InChIInChI=1S/C39H39F3N6/c1-25-20-32(26(2)45-25)37(30-9-5-11-31(21-30)39(40,41)42)44-22-27-15-17-28(18-16-27)23-48(24-36-46-33-12-3-4-13-34(33)47-36)35-14-6-8-29-10-7-19-43-38(29)35/h3-5,7,9-13,15-21,35,37,44-45H,6,8,14,22-24H2,1-2H3,(H,46,47)
InChIKeyQBCSJWHZWIIECJ-UHFFFAOYSA-N
XLogP8.88
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 68899280) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1cc(C(NCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c2cccc(C(F)(F)F)c2)c(C)[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is QBCSJWHZWIIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6/c1-25-20-32(26(2)45-25)37(30-9-5-11-31(21-30)39(40,41)42)44-22-27-15-17-28(18-16-27)23-48(24-36-46-33-12-3-4-13-34(33)47-36)35-14-6-8-29-10-7-19-43-38(29)35/h3-5,7,9-13,15-21,35,37,44-45H,6,8,14,22-24H2,1-2H3,(H,46,47).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 648.78 g/mol, XLogP of 8.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 68899280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).