2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H32F3N5O2 — CID 22249424

IUPAC2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-36-14-10-20(11-15-36)5-4-16-38-25-17-21(9-13-32-25)19-34-26-24(8-3-12-33-26)27(37)35-23-7-2-6-22(18-23)28(29,30)31/h2-3,6-9,12-13,17-18,20H,4-5,10-11,14-16,19H2,1H3,(H,33,34)(H,35,37)
InChIKeyLBNUPUAGNWOLIF-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.86
Rot. Bonds10

About 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249424) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID22249424
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C28H32F3N5O2/c1-36-14-10-20(11-15-36)5-4-16-38-25-17-21(9-13-32-25)19-34-26-24(8-3-12-33-26)27(37)35-23-7-2-6-22(18-23)28(29,30)31/h2-3,6-9,12-13,17-18,20H,4-5,10-11,14-16,19H2,1H3,(H,33,34)(H,35,37)
InChIKeyLBNUPUAGNWOLIF-UHFFFAOYSA-N
XLogP5.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide 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 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 22249424) is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1.
What is the InChIKey of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LBNUPUAGNWOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-36-14-10-20(11-15-36)5-4-16-38-25-17-21(9-13-32-25)19-34-26-24(8-3-12-33-26)27(37)35-23-7-2-6-22(18-23)28(29,30)31/h2-3,6-9,12-13,17-18,20H,4-5,10-11,14-16,19H2,1H3,(H,33,34)(H,35,37).
What are the key properties of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).