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

C32H31BrClF3N6 — CID 69328692

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
SMILESBr.FC(F)(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1
InChIInChI=1S/C32H30ClF3N6.BrH/c33-25-15-24(32(34,35)36)17-39-28(25)18-37-16-21-10-12-22(13-11-21)19-42(20-30-40-26-7-1-2-8-27(26)41-30)29-9-3-5-23-6-4-14-38-31(23)29;/h1-2,4,6-8,10-15,17,29,37H,3,5,9,16,18-20H2,(H,40,41);1H
InChIKeyHFQXZUGGLQISBC-UHFFFAOYSA-N
MW671.99 g/mol
LogP7.97
Rot. Bonds9

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 69328692) has the molecular formula C32H31BrClF3N6 and a molecular weight of 671.99 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
PubChem CID69328692
Molecular FormulaC32H31BrClF3N6
Molecular Weight671.99 g/mol
Exact Mass670.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
SMILESBr.FC(F)(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1
InChIInChI=1S/C32H30ClF3N6.BrH/c33-25-15-24(32(34,35)36)17-39-28(25)18-37-16-21-10-12-22(13-11-21)19-42(20-30-40-26-7-1-2-8-27(26)41-30)29-9-3-5-23-6-4-14-38-31(23)29;/h1-2,4,6-8,10-15,17,29,37H,3,5,9,16,18-20H2,(H,40,41);1H
InChIKeyHFQXZUGGLQISBC-UHFFFAOYSA-N
XLogP7.97
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.99
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 69328692) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.FC(F)(F)c1cnc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)c(Cl)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The InChIKey is HFQXZUGGLQISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6.BrH/c33-25-15-24(32(34,35)36)17-39-28(25)18-37-16-21-10-12-22(13-11-21)19-42(20-30-40-26-7-1-2-8-27(26)41-30)29-9-3-5-23-6-4-14-38-31(23)29;/h1-2,4,6-8,10-15,17,29,37H,3,5,9,16,18-20H2,(H,40,41);1H.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 671.99 g/mol, XLogP of 7.97, 9 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-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 69328692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).