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

C22H23F6N3O6 — CID 87679538

IUPACN-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3OC(F)(F)F)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O4.C2HF3O2/c1-13-9-14(2)24-18(10-13)25-19(27)26-7-8-28-15(11-26)12-29-16-5-3-4-6-17(16)30-20(21,22)23;3-2(4,5)1(6)7/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,24,25,27);(H,6,7)
InChIKeyDNWUIMDZSMXHOP-UHFFFAOYSA-N
MW539.43 g/mol
LogP4.54
Rot. Bonds5

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

N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87679538) has the molecular formula C22H23F6N3O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87679538
Molecular FormulaC22H23F6N3O6
Molecular Weight539.43 g/mol
Exact Mass539.15
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3OC(F)(F)F)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22F3N3O4.C2HF3O2/c1-13-9-14(2)24-18(10-13)25-19(27)26-7-8-28-15(11-26)12-29-16-5-3-4-6-17(16)30-20(21,22)23;3-2(4,5)1(6)7/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,24,25,27);(H,6,7)
InChIKeyDNWUIMDZSMXHOP-UHFFFAOYSA-N
XLogP4.54
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87679538) is N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(NC(=O)N2CCOC(COc3ccccc3OC(F)(F)F)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNWUIMDZSMXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4.C2HF3O2/c1-13-9-14(2)24-18(10-13)25-19(27)26-7-8-28-15(11-26)12-29-16-5-3-4-6-17(16)30-20(21,22)23;3-2(4,5)1(6)7/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,24,25,27);(H,6,7).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87679538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).