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

C31H35F3N4O — CID 129185726

IUPAC3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCN)CC2)cc1
InChIInChI=1S/C31H35F3N4O/c1-23-3-5-24(6-4-23)20-36-15-17-37(18-16-36)21-25-7-12-30-28(19-25)29(22-38(30)14-2-13-35)26-8-10-27(11-9-26)39-31(32,33)34/h3-12,19,22H,2,13-18,20-21,35H2,1H3
InChIKeyPSNBWZVILFRFHQ-UHFFFAOYSA-N
MW536.64 g/mol
LogP6.18
Rot. Bonds9

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

3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185726) has the molecular formula C31H35F3N4O and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185726
Molecular FormulaC31H35F3N4O
Molecular Weight536.64 g/mol
Exact Mass536.28
IUPAC Name3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCN)CC2)cc1
InChIInChI=1S/C31H35F3N4O/c1-23-3-5-24(6-4-23)20-36-15-17-37(18-16-36)21-25-7-12-30-28(19-25)29(22-38(30)14-2-13-35)26-8-10-27(11-9-26)39-31(32,33)34/h3-12,19,22H,2,13-18,20-21,35H2,1H3
InChIKeyPSNBWZVILFRFHQ-UHFFFAOYSA-N
XLogP6.18
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185726) is 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is Cc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3)cn4CCCN)CC2)cc1.
What is the InChIKey of 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is PSNBWZVILFRFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O/c1-23-3-5-24(6-4-23)20-36-15-17-37(18-16-36)21-25-7-12-30-28(19-25)29(22-38(30)14-2-13-35)26-8-10-27(11-9-26)39-31(32,33)34/h3-12,19,22H,2,13-18,20-21,35H2,1H3.
What are the key properties of 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 536.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).