[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

C32H36ClF3N4O — CID 129186064

IUPAC[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H36ClF3N4O/c1-2-3-12-40-22-29(27-10-9-26(18-25(27)19-37)41-32(34,35)36)28-17-23(8-11-31(28)40)20-38-13-15-39(16-14-38)21-24-6-4-5-7-30(24)33/h4-11,17-18,22H,2-3,12-16,19-21,37H2,1H3
InChIKeyPGEOXMZNFXDOSQ-UHFFFAOYSA-N
MW585.11 g/mol
LogP7.44
Rot. Bonds10

About [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129186064) has the molecular formula C32H36ClF3N4O and a molecular weight of 585.11 g/mol. Its IUPAC name is [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID129186064
Molecular FormulaC32H36ClF3N4O
Molecular Weight585.11 g/mol
Exact Mass584.25
IUPAC Name[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H36ClF3N4O/c1-2-3-12-40-22-29(27-10-9-26(18-25(27)19-37)41-32(34,35)36)28-17-23(8-11-31(28)40)20-38-13-15-39(16-14-38)21-24-6-4-5-7-30(24)33/h4-11,17-18,22H,2-3,12-16,19-21,37H2,1H3
InChIKeyPGEOXMZNFXDOSQ-UHFFFAOYSA-N
XLogP7.44
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129186064) is [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is PGEOXMZNFXDOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N4O/c1-2-3-12-40-22-29(27-10-9-26(18-25(27)19-37)41-32(34,35)36)28-17-23(8-11-31(28)40)20-38-13-15-39(16-14-38)21-24-6-4-5-7-30(24)33/h4-11,17-18,22H,2-3,12-16,19-21,37H2,1H3.
What are the key properties of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 585.11 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129186064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).