[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

C34H40F3N5O2 — CID 129185719

IUPAC[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1
InChIInChI=1S/C34H40F3N5O2/c1-43-28-4-2-3-24(17-28)21-40-13-15-41(16-14-40)22-25-5-8-33-31(18-25)32(23-42(33)27-9-11-39-12-10-27)30-7-6-29(19-26(30)20-38)44-34(35,36)37/h2-8,17-19,23,27,39H,9-16,20-22,38H2,1H3
InChIKeyGAYYCERYMNTFKX-UHFFFAOYSA-N
MW607.72 g/mol
LogP5.92
Rot. Bonds9

About [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129185719) has the molecular formula C34H40F3N5O2 and a molecular weight of 607.72 g/mol. Its IUPAC name is [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID129185719
Molecular FormulaC34H40F3N5O2
Molecular Weight607.72 g/mol
Exact Mass607.31
IUPAC Name[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1
InChIInChI=1S/C34H40F3N5O2/c1-43-28-4-2-3-24(17-28)21-40-13-15-41(16-14-40)22-25-5-8-33-31(18-25)32(23-42(33)27-9-11-39-12-10-27)30-7-6-29(19-26(30)20-38)44-34(35,36)37/h2-8,17-19,23,27,39H,9-16,20-22,38H2,1H3
InChIKeyGAYYCERYMNTFKX-UHFFFAOYSA-N
XLogP5.92
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185967
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185930
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-yl-3-[4-(trifluoromethoxy)phenyl]indole
CID 129185891
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[(4-methylpiperidin-1-yl)methyl]indol-1-yl]propan-1-amine
CID 129185871
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 129193571
2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)aniline;[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[1-butyl-5-[[4-[(3-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 161268754
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129193636
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine
CID 129201034
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol
CID 145323575

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129185719) is [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is COc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1.
What is the InChIKey of [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is GAYYCERYMNTFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O2/c1-43-28-4-2-3-24(17-28)21-40-13-15-41(16-14-40)22-25-5-8-33-31(18-25)32(23-42(33)27-9-11-39-12-10-27)30-7-6-29(19-26(30)20-38)44-34(35,36)37/h2-8,17-19,23,27,39H,9-16,20-22,38H2,1H3.
What are the key properties of [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 607.72 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129185719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).