3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

C25H26F3N3O — CID 42795209

IUPAC3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCOCCCN(Cc1cccc(C#N)c1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O/c1-32-13-5-11-30(17-21-7-2-6-20(14-21)16-29)19-24-10-4-12-31(24)18-22-8-3-9-23(15-22)25(26,27)28/h2-4,6-10,12,14-15H,5,11,13,17-19H2,1H3
InChIKeyGEDNVNRJIZZBMQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.47
Rot. Bonds10

About 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (PubChem CID 42795209) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
PubChem CID42795209
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCOCCCN(Cc1cccc(C#N)c1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O/c1-32-13-5-11-30(17-21-7-2-6-20(14-21)16-29)19-24-10-4-12-31(24)18-22-8-3-9-23(15-22)25(26,27)28/h2-4,6-10,12,14-15H,5,11,13,17-19H2,1H3
InChIKeyGEDNVNRJIZZBMQ-UHFFFAOYSA-N
XLogP5.47
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3-fluorophenyl)methyl]-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]ethanamine
CID 7289252
N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42797612
N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
N-(3-methoxypropyl)-2-phenoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 3295927
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
CID 7271677
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 7226372
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3375800
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (CID 42795209) is 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is COCCCN(Cc1cccc(C#N)c1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is GEDNVNRJIZZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-32-13-5-11-30(17-21-7-2-6-20(14-21)16-29)19-24-10-4-12-31(24)18-22-8-3-9-23(15-22)25(26,27)28/h2-4,6-10,12,14-15H,5,11,13,17-19H2,1H3.
What are the key properties of 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 441.50 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 42795209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).