N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide

C22H28F3N5O2 — CID 10671310

IUPACN,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C22H28F3N5O2/c1-28(2)21(31)17-7-5-10-26-20(17)27-11-6-12-29-13-15-30(16-14-29)18-8-3-4-9-19(18)32-22(23,24)25/h3-5,7-10H,6,11-16H2,1-2H3,(H,26,27)
InChIKeyYJFIAQMOQRSFTJ-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.31
Rot. Bonds8

About N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide

N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide (PubChem CID 10671310) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
PubChem CID10671310
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC NameN,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C22H28F3N5O2/c1-28(2)21(31)17-7-5-10-26-20(17)27-11-6-12-29-13-15-30(16-14-29)18-8-3-4-9-19(18)32-22(23,24)25/h3-5,7-10H,6,11-16H2,1-2H3,(H,26,27)
InChIKeyYJFIAQMOQRSFTJ-UHFFFAOYSA-N
XLogP3.31
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide?
The IUPAC name of N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide (CID 10671310) is N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide is CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide?
The InChIKey is YJFIAQMOQRSFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-28(2)21(31)17-7-5-10-26-20(17)27-11-6-12-29-13-15-30(16-14-29)18-8-3-4-9-19(18)32-22(23,24)25/h3-5,7-10H,6,11-16H2,1-2H3,(H,26,27).
What are the key properties of N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide?
N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide is sourced from PubChem (CID 10671310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).