N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline

C17H24F3N3O — CID 59454372

IUPACN-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline
SMILESCNc1cc(N2CCC(N3CCCC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C17H24F3N3O/c1-21-15-12-14(4-5-16(15)24-17(18,19)20)23-10-6-13(7-11-23)22-8-2-3-9-22/h4-5,12-13,21H,2-3,6-11H2,1H3
InChIKeyCVPNIJOPIIYBLP-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.69
Rot. Bonds4

About N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline

N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline (PubChem CID 59454372) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline
PubChem CID59454372
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC NameN-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline
SMILESCNc1cc(N2CCC(N3CCCC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C17H24F3N3O/c1-21-15-12-14(4-5-16(15)24-17(18,19)20)23-10-6-13(7-11-23)22-8-2-3-9-22/h4-5,12-13,21H,2-3,6-11H2,1H3
InChIKeyCVPNIJOPIIYBLP-UHFFFAOYSA-N
XLogP3.69
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline 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 N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline?
The IUPAC name of N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline (CID 59454372) is N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline is CNc1cc(N2CCC(N3CCCC3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline?
The InChIKey is CVPNIJOPIIYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-21-15-12-14(4-5-16(15)24-17(18,19)20)23-10-6-13(7-11-23)22-8-2-3-9-22/h4-5,12-13,21H,2-3,6-11H2,1H3.
What are the key properties of N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline?
N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline has a molecular weight of 343.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 59454372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).