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

C39H39F3N6 — CID 20763968

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1cc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H39F3N6/c1-26-20-31(27(2)48(26)33-11-6-10-32(21-33)39(40,41)42)23-43-22-28-15-17-29(18-16-28)24-47(25-37-45-34-12-3-4-13-35(34)46-37)36-14-5-8-30-9-7-19-44-38(30)36/h3-4,6-7,9-13,15-21,36,43H,5,8,14,22-25H2,1-2H3,(H,45,46)
InChIKeyRRPRCOUQUGNPIZ-UHFFFAOYSA-N
MW648.78 g/mol
LogP8.75
Rot. Bonds10

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 20763968) 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-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID20763968
Molecular FormulaC39H39F3N6
Molecular Weight648.78 g/mol
Exact Mass648.32
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1cc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H39F3N6/c1-26-20-31(27(2)48(26)33-11-6-10-32(21-33)39(40,41)42)23-43-22-28-15-17-29(18-16-28)24-47(25-37-45-34-12-3-4-13-35(34)46-37)36-14-5-8-30-9-7-19-44-38(30)36/h3-4,6-7,9-13,15-21,36,43H,5,8,14,22-25H2,1-2H3,(H,45,46)
InChIKeyRRPRCOUQUGNPIZ-UHFFFAOYSA-N
XLogP8.75
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 20763968) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-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-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1cc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is RRPRCOUQUGNPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6/c1-26-20-31(27(2)48(26)33-11-6-10-32(21-33)39(40,41)42)23-43-22-28-15-17-29(18-16-28)24-47(25-37-45-34-12-3-4-13-35(34)46-37)36-14-5-8-30-9-7-19-44-38(30)36/h3-4,6-7,9-13,15-21,36,43H,5,8,14,22-25H2,1-2H3,(H,45,46).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 648.78 g/mol, XLogP of 8.75, 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-[[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 20763968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).