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

C21H23F4N3O5 — CID 69072093

IUPACN-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3cccc(F)c3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O3.C2HF3O2/c1-13-8-14(2)21-18(9-13)22-19(24)23-6-7-25-17(11-23)12-26-16-5-3-4-15(20)10-16;3-2(4,5)1(6)7/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyURBBKPMEYHHSQI-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.78
Rot. Bonds4

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

N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69072093) has the molecular formula C21H23F4N3O5 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69072093
Molecular FormulaC21H23F4N3O5
Molecular Weight473.42 g/mol
Exact Mass473.16
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3cccc(F)c3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O3.C2HF3O2/c1-13-8-14(2)21-18(9-13)22-19(24)23-6-7-25-17(11-23)12-26-16-5-3-4-15(20)10-16;3-2(4,5)1(6)7/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyURBBKPMEYHHSQI-UHFFFAOYSA-N
XLogP3.78
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.78
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-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69072093) is N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(NC(=O)N2CCOC(COc3cccc(F)c3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is URBBKPMEYHHSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.C2HF3O2/c1-13-8-14(2)21-18(9-13)22-19(24)23-6-7-25-17(11-23)12-26-16-5-3-4-15(20)10-16;3-2(4,5)1(6)7/h3-5,8-10,17H,6-7,11-12H2,1-2H3,(H,21,22,24);(H,6,7).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4,6-dimethyl-2-pyridinyl)-2-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.42 g/mol, XLogP of 3.78, 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-[(3-fluorophenoxy)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69072093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).