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

C31H33Cl2F3N4O — CID 129185790

IUPAC4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
SMILESNCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H33Cl2F3N4O/c32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36/h3-11,18,21H,1-2,12-17,19-20,37H2
InChIKeyRXXZQUHURXLLOY-UHFFFAOYSA-N
MW605.53 g/mol
LogP7.57
Rot. Bonds10

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

4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine (PubChem CID 129185790) has the molecular formula C31H33Cl2F3N4O and a molecular weight of 605.53 g/mol. Its IUPAC name is 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
PubChem CID129185790
Molecular FormulaC31H33Cl2F3N4O
Molecular Weight605.53 g/mol
Exact Mass604.20
IUPAC Name4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
SMILESNCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H33Cl2F3N4O/c32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36/h3-11,18,21H,1-2,12-17,19-20,37H2
InChIKeyRXXZQUHURXLLOY-UHFFFAOYSA-N
XLogP7.57
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 57.57
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 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine (CID 129185790) is 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine is NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The InChIKey is RXXZQUHURXLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F3N4O/c32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36/h3-11,18,21H,1-2,12-17,19-20,37H2.
What are the key properties of 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine has a molecular weight of 605.53 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine is sourced from PubChem (CID 129185790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).