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

C40H43F9N6O — CID 145323447

IUPAC4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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(F)(F)F)cccc3C(F)(F)F)ccc21)C1(N)CCNCC1
InChIInChI=1S/C40H43F9N6O/c1-25(37(50)12-15-51-16-13-37)52-14-3-17-53-23-32(27-7-9-30(10-8-27)56-40(47,48)49)31-18-26(6-11-36(31)53)20-54-21-29-19-28(54)22-55(29)24-33-34(38(41,42)43)4-2-5-35(33)39(44,45)46/h2,4-11,18,23,28-29,51-52H,1,3,12-17,19-22,24,50H2
InChIKeyBVKUNGVZLODPKC-UHFFFAOYSA-N
MW794.81 g/mol
LogP8.28
Rot. Bonds12

About 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]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 145323447) has the molecular formula C40H43F9N6O and a molecular weight of 794.81 g/mol. Its IUPAC name is 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
PubChem CID145323447
Molecular FormulaC40H43F9N6O
Molecular Weight794.81 g/mol
Exact Mass794.34
IUPAC Name4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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(F)(F)F)cccc3C(F)(F)F)ccc21)C1(N)CCNCC1
InChIInChI=1S/C40H43F9N6O/c1-25(37(50)12-15-51-16-13-37)52-14-3-17-53-23-32(27-7-9-30(10-8-27)56-40(47,48)49)31-18-26(6-11-36(31)53)20-54-21-29-19-28(54)22-55(29)24-33-34(38(41,42)43)4-2-5-35(33)39(44,45)46/h2,4-11,18,23,28-29,51-52H,1,3,12-17,19-22,24,50H2
InChIKeyBVKUNGVZLODPKC-UHFFFAOYSA-N
XLogP8.28
TPSA70.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 58.28
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-bis(trifluoromethyl)phenyl]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

3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
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
CID 44215051
(1R)-N-[[4-methoxy-3-[1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]methyl]-1-naphthalen-1-ylethanamine
CID 10097001
1-(4-Fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyridin-3-ylindole
CID 10128353
1-(4-Fluorobenzyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 11292068
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-[4-(trifluoromethoxy)phenyl]quinolin-4-amine
CID 11712683
5-Fluoro-3-{4-[4-(6-methoxy-naphthalen-2-yl)-piperazin-1-yl]-cyclohexyl}-1H-indole
CID 18414133
N-[[1-ethyl-3-[3-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 21087518
N-[[1-ethyl-3-[3-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087519
N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 21087520
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 21087521

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323447) is 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]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(F)(F)F)cccc3C(F)(F)F)ccc21)C1(N)CCNCC1.
What is the InChIKey of 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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 BVKUNGVZLODPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F9N6O/c1-25(37(50)12-15-51-16-13-37)52-14-3-17-53-23-32(27-7-9-30(10-8-27)56-40(47,48)49)31-18-26(6-11-36(31)53)20-54-21-29-19-28(54)22-55(29)24-33-34(38(41,42)43)4-2-5-35(33)39(44,45)46/h2,4-11,18,23,28-29,51-52H,1,3,12-17,19-22,24,50H2.
What are the key properties of 4-[1-[3-[5-[[5-[[2,6-bis(trifluoromethyl)phenyl]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-bis(trifluoromethyl)phenyl]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 794.81 g/mol, XLogP of 8.28, 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-bis(trifluoromethyl)phenyl]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 145323447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).