1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole

C32H33F6N3O — CID 129193525

IUPAC1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C32H33F6N3O/c1-2-3-14-41-22-29(25-7-11-27(12-8-25)42-32(36,37)38)28-19-24(6-13-30(28)41)21-40-17-15-39(16-18-40)20-23-4-9-26(10-5-23)31(33,34)35/h4-13,19,22H,2-3,14-18,20-21H2,1H3
InChIKeyPMNACGVBQSIYTM-UHFFFAOYSA-N
MW589.62 g/mol
LogP8.34
Rot. Bonds9

About 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole

1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (PubChem CID 129193525) has the molecular formula C32H33F6N3O and a molecular weight of 589.62 g/mol. Its IUPAC name is 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.

Molecular Properties

Compound Name1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
PubChem CID129193525
Molecular FormulaC32H33F6N3O
Molecular Weight589.62 g/mol
Exact Mass589.25
IUPAC Name1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21
InChIInChI=1S/C32H33F6N3O/c1-2-3-14-41-22-29(25-7-11-27(12-8-25)42-32(36,37)38)28-19-24(6-13-30(28)41)21-40-17-15-39(16-18-40)20-23-4-9-26(10-5-23)31(33,34)35/h4-13,19,22H,2-3,14-18,20-21H2,1H3
InChIKeyPMNACGVBQSIYTM-UHFFFAOYSA-N
XLogP8.34
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The IUPAC name of 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (CID 129193525) is 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.
What is the SMILES notation for 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The canonical SMILES for 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21.
What is the InChIKey of 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The InChIKey is PMNACGVBQSIYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N3O/c1-2-3-14-41-22-29(25-7-11-27(12-8-25)42-32(36,37)38)28-19-24(6-13-30(28)41)21-40-17-15-39(16-18-40)20-23-4-9-26(10-5-23)31(33,34)35/h4-13,19,22H,2-3,14-18,20-21H2,1H3.
What are the key properties of 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole has a molecular weight of 589.62 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is sourced from PubChem (CID 129193525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).