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

C34H42Cl2F3N5O2 — CID 129185718

IUPAC[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
SMILESCOc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C34H40F3N5O2.2ClH/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;2*1H
InChIKeyLZQMQRPDKBXDSR-UHFFFAOYSA-N
MW680.64 g/mol
LogP6.76
Rot. Bonds9

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

[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride (PubChem CID 129185718) has the molecular formula C34H42Cl2F3N5O2 and a molecular weight of 680.64 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;dihydrochloride.

Molecular Properties

Compound Name[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
PubChem CID129185718
Molecular FormulaC34H42Cl2F3N5O2
Molecular Weight680.64 g/mol
Exact Mass679.27
IUPAC Name[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
SMILESCOc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1.Cl.Cl
InChIInChI=1S/C34H40F3N5O2.2ClH/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;2*1H
InChIKeyLZQMQRPDKBXDSR-UHFFFAOYSA-N
XLogP6.76
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.64
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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;dihydrochloride?
The IUPAC name of [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride (CID 129185718) is [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride.
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;dihydrochloride?
The canonical SMILES for [2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride is COc1cccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4C3CCNCC3)CC2)c1.Cl.Cl.
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;dihydrochloride?
The InChIKey is LZQMQRPDKBXDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O2.2ClH/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;2*1H.
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;dihydrochloride?
[2-[5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-piperidin-4-ylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride has a molecular weight of 680.64 g/mol, XLogP of 6.76, 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;dihydrochloride is sourced from PubChem (CID 129185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).