4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C38H45F3N6O — CID 145323568

IUPAC4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1(N)CCNCC1
InChIInChI=1S/C38H45F3N6O/c1-27(37(42)14-17-43-18-15-37)44-16-5-19-45-26-35(30-9-11-33(12-10-30)48-38(39,40)41)34-20-29(8-13-36(34)45)23-47-25-31-21-32(47)24-46(31)22-28-6-3-2-4-7-28/h2-4,6-13,20,26,31-32,43-44H,1,5,14-19,21-25,42H2
InChIKeyMCEXCAFGJINUOX-UHFFFAOYSA-N
MW658.81 g/mol
LogP6.24
Rot. Bonds12

About 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323568) has the molecular formula C38H45F3N6O and a molecular weight of 658.81 g/mol. Its IUPAC name is 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

Molecular Properties

Compound Name4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
PubChem CID145323568
Molecular FormulaC38H45F3N6O
Molecular Weight658.81 g/mol
Exact Mass658.36
IUPAC Name4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
SMILESC=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1(N)CCNCC1
InChIInChI=1S/C38H45F3N6O/c1-27(37(42)14-17-43-18-15-37)44-16-5-19-45-26-35(30-9-11-33(12-10-30)48-38(39,40)41)34-20-29(8-13-36(34)45)23-47-25-31-21-32(47)24-46(31)22-28-6-3-2-4-7-28/h2-4,6-13,20,26,31-32,43-44H,1,5,14-19,21-25,42H2
InChIKeyMCEXCAFGJINUOX-UHFFFAOYSA-N
XLogP6.24
TPSA70.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine with MolForge

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Related Compounds

2-[2-(2-methylpyrrolidin-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1H-indole
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Pan-RAS-IN-1
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N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
CID 67997503
US10660877, Example 774
CID 134329892
N-[2-(3-Aminopropoxy)-5-(1H-indol-5-YL)benzyl]-N-(2-piperazin-1-ylethyl)amine
CID 448939
3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
3-[(5-fluoro-1H-indol-3-yl)-(1H-indol-3-yl)methyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole
CID 145952921
4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline
CID 155516504
3-[6-(1H-indol-3-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-1H-indole
CID 137646361
3-[bis(1H-indol-3-yl)methyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole
CID 145954919
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 155518393

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?
The IUPAC name of 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323568) is 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.
What is the SMILES notation for 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?
The canonical SMILES for 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1(N)CCNCC1.
What is the InChIKey of 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?
The InChIKey is MCEXCAFGJINUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N6O/c1-27(37(42)14-17-43-18-15-37)44-16-5-19-45-26-35(30-9-11-33(12-10-30)48-38(39,40)41)34-20-29(8-13-36(34)45)23-47-25-31-21-32(47)24-46(31)22-28-6-3-2-4-7-28/h2-4,6-13,20,26,31-32,43-44H,1,5,14-19,21-25,42H2.
What are the key properties of 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?
4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine has a molecular weight of 658.81 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 145323568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).