3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

C31H32F6N4O2 — CID 129185925

IUPAC3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cccc21
InChIInChI=1S/C31H32F6N4O2/c32-30(33,34)42-25-9-5-22(6-10-25)19-39-15-17-40(18-16-39)20-24-3-1-4-28-29(24)27(21-41(28)14-2-13-38)23-7-11-26(12-8-23)43-31(35,36)37/h1,3-12,21H,2,13-20,38H2
InChIKeyHGDNJRMDANOBLI-UHFFFAOYSA-N
MW606.61 g/mol
LogP6.77
Rot. Bonds10

About 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185925) has the molecular formula C31H32F6N4O2 and a molecular weight of 606.61 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185925
Molecular FormulaC31H32F6N4O2
Molecular Weight606.61 g/mol
Exact Mass606.24
IUPAC Name3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cccc21
InChIInChI=1S/C31H32F6N4O2/c32-30(33,34)42-25-9-5-22(6-10-25)19-39-15-17-40(18-16-39)20-24-3-1-4-28-29(24)27(21-41(28)14-2-13-38)23-7-11-26(12-8-23)43-31(35,36)37/h1,3-12,21H,2,13-20,38H2
InChIKeyHGDNJRMDANOBLI-UHFFFAOYSA-N
XLogP6.77
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193618
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine
CID 129201480
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193489
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185835
3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
CID 129186101
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
CID 129185898
3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193608
1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185930
1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 158635668

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185925) is 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cccc21.
What is the InChIKey of 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is HGDNJRMDANOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O2/c32-30(33,34)42-25-9-5-22(6-10-25)19-39-15-17-40(18-16-39)20-24-3-1-4-28-29(24)27(21-41(28)14-2-13-38)23-7-11-26(12-8-23)43-31(35,36)37/h1,3-12,21H,2,13-20,38H2.
What are the key properties of 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 606.61 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).