N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C23H28F3N3S — CID 134084402

IUPACN-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCCCn1c(CNCc2cccc(C(F)(F)F)c2)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H28F3N3S/c1-3-5-11-29-21-14-19(30-12-4-2)9-10-20(21)28-22(29)16-27-15-17-7-6-8-18(13-17)23(24,25)26/h6-10,13-14,27H,3-5,11-12,15-16H2,1-2H3
InChIKeyWZLOLGRHOMSJBS-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.65
Rot. Bonds10

About N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 134084402) has the molecular formula C23H28F3N3S and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID134084402
Molecular FormulaC23H28F3N3S
Molecular Weight435.56 g/mol
Exact Mass435.20
IUPAC NameN-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCCCn1c(CNCc2cccc(C(F)(F)F)c2)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H28F3N3S/c1-3-5-11-29-21-14-19(30-12-4-2)9-10-20(21)28-22(29)16-27-15-17-7-6-8-18(13-17)23(24,25)26/h6-10,13-14,27H,3-5,11-12,15-16H2,1-2H3
InChIKeyWZLOLGRHOMSJBS-UHFFFAOYSA-N
XLogP6.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
CID 134084404
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 134084441
N-[(1-propylimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62955935
2,2,2-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]ethanamine
CID 79258311
1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
CID 134084052
N-[(1-butylbenzimidazol-2-yl)methyl]-2-phenylethanamine
CID 134084304
2-cyclopentyl-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084004
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
N-[(3-propylimidazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 66133126
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220

Frequently Asked Questions

What is the IUPAC name of N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 134084402) is N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is CCCCn1c(CNCc2cccc(C(F)(F)F)c2)nc2ccc(SCCC)cc21.
What is the InChIKey of N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is WZLOLGRHOMSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3S/c1-3-5-11-29-21-14-19(30-12-4-2)9-10-20(21)28-22(29)16-27-15-17-7-6-8-18(13-17)23(24,25)26/h6-10,13-14,27H,3-5,11-12,15-16H2,1-2H3.
What are the key properties of N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 435.56 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 134084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).