N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H24F3N3O5 — CID 69069069

IUPACN-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-14-10-15(2)20-18(11-14)21-19(23)22-8-9-24-17(12-22)13-25-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,20,21,23);(H,6,7)
InChIKeyAYNLHPNXAPCQBL-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.64
Rot. Bonds4

About N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69069069) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69069069
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c1-14-10-15(2)20-18(11-14)21-19(23)22-8-9-24-17(12-22)13-25-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,20,21,23);(H,6,7)
InChIKeyAYNLHPNXAPCQBL-UHFFFAOYSA-N
XLogP3.64
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69069069) is N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYNLHPNXAPCQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c1-14-10-15(2)20-18(11-14)21-19(23)22-8-9-24-17(12-22)13-25-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,20,21,23);(H,6,7).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-2-(phenoxymethyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69069069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).