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

C21H22ClF4N3O5 — CID 69071497

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccc(F)c(Cl)c3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClFN3O3.C2HF3O2/c1-12-7-13(2)22-18(8-12)23-19(25)24-5-6-26-15(10-24)11-27-14-3-4-17(21)16(20)9-14;3-2(4,5)1(6)7/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,22,23,25);(H,6,7)
InChIKeyNIOMPYFDCMPWIN-UHFFFAOYSA-N
MW507.87 g/mol
LogP4.44
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69071497) has the molecular formula C21H22ClF4N3O5 and a molecular weight of 507.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69071497
Molecular FormulaC21H22ClF4N3O5
Molecular Weight507.87 g/mol
Exact Mass507.12
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)nc(NC(=O)N2CCOC(COc3ccc(F)c(Cl)c3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClFN3O3.C2HF3O2/c1-12-7-13(2)22-18(8-12)23-19(25)24-5-6-26-15(10-24)11-27-14-3-4-17(21)16(20)9-14;3-2(4,5)1(6)7/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,22,23,25);(H,6,7)
InChIKeyNIOMPYFDCMPWIN-UHFFFAOYSA-N
XLogP4.44
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3,5-dichlorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69065222
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87680787
2-[(2-chloro-5-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide
CID 24899481
N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87679538
2-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide
CID 87679982
2-[(2-chlorophenoxy)methyl]-N-(6-methyl-2-pyridinyl)morpholine-4-carboxamide
CID 69073211
2-[(3-methylphenoxy)methyl]-N-phenylmorpholine-4-carboxamide
CID 46059378
(2-chloro-6-methyl-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92760487
(3,4-difluorophenyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100398
4-[2-(3-chloro-4-fluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119239496
2-[(2-chloro-5-fluorophenoxy)methyl]-N-[6-(hydroxymethyl)-2-pyridinyl]morpholine-4-carboxamide
CID 69071874
1-[4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
CID 3842107

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69071497) is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)nc(NC(=O)N2CCOC(COc3ccc(F)c(Cl)c3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NIOMPYFDCMPWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3.C2HF3O2/c1-12-7-13(2)22-18(8-12)23-19(25)24-5-6-26-15(10-24)11-27-14-3-4-17(21)16(20)9-14;3-2(4,5)1(6)7/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,22,23,25);(H,6,7).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.87 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).