4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C40H49F3N6O — CID 145323586

IUPAC4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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(CN3CC4CC3CN4Cc3c(C)cccc3C)ccc21)C1(N)CCNCC1
InChIInChI=1S/C40H49F3N6O/c1-27-6-4-7-28(2)36(27)25-49-24-32-21-33(49)23-48(32)22-30-8-13-38-35(20-30)37(31-9-11-34(12-10-31)50-40(41,42)43)26-47(38)19-5-16-46-29(3)39(44)14-17-45-18-15-39/h4,6-13,20,26,32-33,45-46H,3,5,14-19,21-25,44H2,1-2H3
InChIKeyUXJGKCXSCMQBPP-UHFFFAOYSA-N
MW686.87 g/mol
LogP6.86
Rot. Bonds12

About 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323586) has the molecular formula C40H49F3N6O and a molecular weight of 686.87 g/mol. Its IUPAC name is 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
PubChem CID145323586
Molecular FormulaC40H49F3N6O
Molecular Weight686.87 g/mol
Exact Mass686.39
IUPAC Name4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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(CN3CC4CC3CN4Cc3c(C)cccc3C)ccc21)C1(N)CCNCC1
InChIInChI=1S/C40H49F3N6O/c1-27-6-4-7-28(2)36(27)25-49-24-32-21-33(49)23-48(32)22-30-8-13-38-35(20-30)37(31-9-11-34(12-10-31)50-40(41,42)43)26-47(38)19-5-16-46-29(3)39(44)14-17-45-18-15-39/h4,6-13,20,26,32-33,45-46H,3,5,14-19,21-25,44H2,1-2H3
InChIKeyUXJGKCXSCMQBPP-UHFFFAOYSA-N
XLogP6.86
TPSA70.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 56.86
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-[(2,6-dimethylphenyl)methyl]-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

US10660877, Example 774
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3-[(5-fluoro-1H-indol-3-yl)-(1H-indol-3-yl)methyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole
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3-[6-(1H-indol-3-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-1H-indole
CID 137646361
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
8-[5-[(E)-5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
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CID 3358
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CID 10097001
1-(4-Fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyridin-3-ylindole
CID 10128353
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[3-(trifluoromethoxy)phenyl]quinolin-4-amine
CID 11525835
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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323586) is 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-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(CN3CC4CC3CN4Cc3c(C)cccc3C)ccc21)C1(N)CCNCC1.
What is the InChIKey of 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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 UXJGKCXSCMQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F3N6O/c1-27-6-4-7-28(2)36(27)25-49-24-32-21-33(49)23-48(32)22-30-8-13-38-35(20-30)37(31-9-11-34(12-10-31)50-40(41,42)43)26-47(38)19-5-16-46-29(3)39(44)14-17-45-18-15-39/h4,6-13,20,26,32-33,45-46H,3,5,14-19,21-25,44H2,1-2H3.
What are the key properties of 4-[1-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-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-[(2,6-dimethylphenyl)methyl]-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 686.87 g/mol, XLogP of 6.86, 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-[(2,6-dimethylphenyl)methyl]-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 145323586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).