2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H22ClF3N4O5 — CID 87680787

IUPAC2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3cccnc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4O3.C2HF3O2/c1-12-8-13(2)21-16(9-12)22-18(24)23-6-7-25-14(10-23)11-26-15-4-3-5-20-17(15)19;3-2(4,5)1(6)7/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyQZEIYIPTQPERAL-UHFFFAOYSA-N
MW490.87 g/mol
LogP3.69
Rot. Bonds4

About 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87680787) has the molecular formula C20H22ClF3N4O5 and a molecular weight of 490.87 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87680787
Molecular FormulaC20H22ClF3N4O5
Molecular Weight490.87 g/mol
Exact Mass490.12
IUPAC Name2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3cccnc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4O3.C2HF3O2/c1-12-8-13(2)21-16(9-12)22-18(24)23-6-7-25-14(10-23)11-26-15-4-3-5-20-17(15)19;3-2(4,5)1(6)7/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyQZEIYIPTQPERAL-UHFFFAOYSA-N
XLogP3.69
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87680787) is 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(NC(=O)N2CCOC(COc3cccnc3Cl)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZEIYIPTQPERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3.C2HF3O2/c1-12-8-13(2)21-16(9-12)22-18(24)23-6-7-25-14(10-23)11-26-15-4-3-5-20-17(15)19;3-2(4,5)1(6)7/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,21,22,24);(H,6,7).
What are the key properties of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87680787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).