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

C38H44F4N6O — CID 145323539

IUPAC4-[1-[3-[5-[[5-[(2-fluorophenyl)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(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1(N)CCNCC1
InChIInChI=1S/C38H44F4N6O/c1-26(37(43)13-16-44-17-14-37)45-15-4-18-46-25-34(28-8-10-32(11-9-28)49-38(40,41)42)33-19-27(7-12-36(33)46)21-47-23-31-20-30(47)24-48(31)22-29-5-2-3-6-35(29)39/h2-3,5-12,19,25,30-31,44-45H,1,4,13-18,20-24,43H2
InChIKeyPEZSVCFCHCATCX-UHFFFAOYSA-N
MW676.80 g/mol
LogP6.38
Rot. Bonds12

About 4-[1-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)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 145323539) has the molecular formula C38H44F4N6O and a molecular weight of 676.80 g/mol. Its IUPAC name is 4-[1-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
PubChem CID145323539
Molecular FormulaC38H44F4N6O
Molecular Weight676.80 g/mol
Exact Mass676.35
IUPAC Name4-[1-[3-[5-[[5-[(2-fluorophenyl)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(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1(N)CCNCC1
InChIInChI=1S/C38H44F4N6O/c1-26(37(43)13-16-44-17-14-37)45-15-4-18-46-25-34(28-8-10-32(11-9-28)49-38(40,41)42)33-19-27(7-12-36(33)46)21-47-23-31-20-30(47)24-48(31)22-29-5-2-3-6-35(29)39/h2-3,5-12,19,25,30-31,44-45H,1,4,13-18,20-24,43H2
InChIKeyPEZSVCFCHCATCX-UHFFFAOYSA-N
XLogP6.38
TPSA70.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 56.38
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-fluorophenyl)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-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-fluoro-1H-indole
CID 134155784
N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
CID 67997503
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
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
(5R)-3-(3,5-difluorophenyl)-5-(4-methoxyphenyl)-6-methyl-5,12-dihydroindolo[1,2-b][2,7]naphthyridine
CID 135026277
(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
3,3'-[4-(Trifluoromethoxy)benzylidene]bis(1H-indole)
CID 11718393

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323539) is 4-[1-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(CN3CC4CC3CN4Cc3ccccc3F)ccc21)C1(N)CCNCC1.
What is the InChIKey of 4-[1-[3-[5-[[5-[(2-fluorophenyl)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 PEZSVCFCHCATCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4N6O/c1-26(37(43)13-16-44-17-14-37)45-15-4-18-46-25-34(28-8-10-32(11-9-28)49-38(40,41)42)33-19-27(7-12-36(33)46)21-47-23-31-20-30(47)24-48(31)22-29-5-2-3-6-35(29)39/h2-3,5-12,19,25,30-31,44-45H,1,4,13-18,20-24,43H2.
What are the key properties of 4-[1-[3-[5-[[5-[(2-fluorophenyl)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-fluorophenyl)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 676.80 g/mol, XLogP of 6.38, 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-fluorophenyl)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 145323539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).