N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride

C23H31ClF3N5O3 — CID 21473428

IUPACN-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride
SMILESCON(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.Cl
InChIInChI=1S/C23H30F3N5O3.ClH/c1-29(33-2)22(32)18-7-5-10-27-21(18)28-11-6-12-30-13-15-31(16-14-30)19-8-3-4-9-20(19)34-17-23(24,25)26;/h3-5,7-10H,6,11-17H2,1-2H3,(H,27,28);1H
InChIKeyKDDVHOXTGXAGRM-UHFFFAOYSA-N
MW517.98 g/mol
LogP3.70
Rot. Bonds10

About N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride

N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride (PubChem CID 21473428) has the molecular formula C23H31ClF3N5O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride
PubChem CID21473428
Molecular FormulaC23H31ClF3N5O3
Molecular Weight517.98 g/mol
Exact Mass517.21
IUPAC NameN-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride
SMILESCON(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.Cl
InChIInChI=1S/C23H30F3N5O3.ClH/c1-29(33-2)22(32)18-7-5-10-27-21(18)28-11-6-12-30-13-15-31(16-14-30)19-8-3-4-9-20(19)34-17-23(24,25)26;/h3-5,7-10H,6,11-17H2,1-2H3,(H,27,28);1H
InChIKeyKDDVHOXTGXAGRM-UHFFFAOYSA-N
XLogP3.70
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride (CID 21473428) is N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride is CON(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.Cl.
What is the InChIKey of N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride?
The InChIKey is KDDVHOXTGXAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O3.ClH/c1-29(33-2)22(32)18-7-5-10-27-21(18)28-11-6-12-30-13-15-31(16-14-30)19-8-3-4-9-20(19)34-17-23(24,25)26;/h3-5,7-10H,6,11-17H2,1-2H3,(H,27,28);1H.
What are the key properties of N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride?
N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 517.98 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 21473428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).