3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine

C31H33Cl2F3N4O — CID 129185725

IUPAC3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H33Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21,37H,3,12-17,19-20H2,1H3
InChIKeyOKIOEDQTIHEGPX-UHFFFAOYSA-N
MW605.53 g/mol
LogP7.44
Rot. Bonds10

About 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine

3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine (PubChem CID 129185725) has the molecular formula C31H33Cl2F3N4O and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
PubChem CID129185725
Molecular FormulaC31H33Cl2F3N4O
Molecular Weight605.53 g/mol
Exact Mass604.20
IUPAC Name3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H33Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21,37H,3,12-17,19-20H2,1H3
InChIKeyOKIOEDQTIHEGPX-UHFFFAOYSA-N
XLogP7.44
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine (CID 129185725) is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine is CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?
The InChIKey is OKIOEDQTIHEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21,37H,3,12-17,19-20H2,1H3.
What are the key properties of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?
3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine has a molecular weight of 605.53 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 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 129185725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).