2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H25ClF3N3O4 — CID 155024291

IUPAC2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(OCCCC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O2.C2HF3O2/c1-20(2)16(21)13-5-6-14(19-15(13)17)22-11-3-4-12-7-9-18-10-8-12;3-2(4,5)1(6)7/h5-6,12,18H,3-4,7-11H2,1-2H3;(H,6,7)
InChIKeyFYMCJSJHQDNILY-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.23
Rot. Bonds6

About 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155024291) has the molecular formula C18H25ClF3N3O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155024291
Molecular FormulaC18H25ClF3N3O4
Molecular Weight439.86 g/mol
Exact Mass439.15
IUPAC Name2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(OCCCC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O2.C2HF3O2/c1-20(2)16(21)13-5-6-14(19-15(13)17)22-11-3-4-12-7-9-18-10-8-12;3-2(4,5)1(6)7/h5-6,12,18H,3-4,7-11H2,1-2H3;(H,6,7)
InChIKeyFYMCJSJHQDNILY-UHFFFAOYSA-N
XLogP3.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155024291) is 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1ccc(OCCCC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FYMCJSJHQDNILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2.C2HF3O2/c1-20(2)16(21)13-5-6-14(19-15(13)17)22-11-3-4-12-7-9-18-10-8-12;3-2(4,5)1(6)7/h5-6,12,18H,3-4,7-11H2,1-2H3;(H,6,7).
What are the key properties of 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.86 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-6-(3-piperidin-4-ylpropoxy)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155024291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).