3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

C31H32F6N4O — CID 129185695

IUPAC3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C31H32F6N4O/c32-30(33,34)25-7-2-22(3-8-25)19-39-14-16-40(17-15-39)20-23-4-11-29-27(18-23)28(21-41(29)13-1-12-38)24-5-9-26(10-6-24)42-31(35,36)37/h2-11,18,21H,1,12-17,19-20,38H2
InChIKeyMMEGGOMTLFEZBR-UHFFFAOYSA-N
MW590.61 g/mol
LogP6.89
Rot. Bonds9

About 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185695) has the molecular formula C31H32F6N4O and a molecular weight of 590.61 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185695
Molecular FormulaC31H32F6N4O
Molecular Weight590.61 g/mol
Exact Mass590.25
IUPAC Name3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C31H32F6N4O/c32-30(33,34)25-7-2-22(3-8-25)19-39-14-16-40(17-15-39)20-23-4-11-29-27(18-23)28(21-41(29)13-1-12-38)24-5-9-26(10-6-24)42-31(35,36)37/h2-11,18,21H,1,12-17,19-20,38H2
InChIKeyMMEGGOMTLFEZBR-UHFFFAOYSA-N
XLogP6.89
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185695) is 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21.
What is the InChIKey of 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is MMEGGOMTLFEZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O/c32-30(33,34)25-7-2-22(3-8-25)19-39-14-16-40(17-15-39)20-23-4-11-29-27(18-23)28(21-41(29)13-1-12-38)24-5-9-26(10-6-24)42-31(35,36)37/h2-11,18,21H,1,12-17,19-20,38H2.
What are the key properties of 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 590.61 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).