2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide

C18H20ClFN3O2+ — CID 2313698

IUPAC2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)[NH+]1CCOCC1)c1cccnc1Cl
InChIInChI=1S/C18H19ClFN3O2/c19-17-15(2-1-7-21-17)18(24)22-12-16(23-8-10-25-11-9-23)13-3-5-14(20)6-4-13/h1-7,16H,8-12H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyPBRPZAGLXWTGEW-MRXNPFEDSA-O
MW364.83 g/mol
LogP1.26
Rot. Bonds5

About 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide

2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide (PubChem CID 2313698) has the molecular formula C18H20ClFN3O2+ and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
PubChem CID2313698
Molecular FormulaC18H20ClFN3O2+
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H](c1ccc(F)cc1)[NH+]1CCOCC1)c1cccnc1Cl
InChIInChI=1S/C18H19ClFN3O2/c19-17-15(2-1-7-21-17)18(24)22-12-16(23-8-10-25-11-9-23)13-3-5-14(20)6-4-13/h1-7,16H,8-12H2,(H,22,24)/p+1/t16-/m1/s1
InChIKeyPBRPZAGLXWTGEW-MRXNPFEDSA-O
XLogP1.26
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 2311589
2-fluoro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 6595995
2-chloro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]pyridine-3-carboxamide
CID 2313697
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
CID 8008228
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 8000207
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
2-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
CID 26635822
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
CID 7496865
2-chloro-N-[(2R)-2-hydroxypropyl]pyridine-3-carboxamide
CID 93419851
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
CID 8890852

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide (CID 2313698) is 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide is O=C(NC[C@H](c1ccc(F)cc1)[NH+]1CCOCC1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide?
The InChIKey is PBRPZAGLXWTGEW-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H19ClFN3O2/c19-17-15(2-1-7-21-17)18(24)22-12-16(23-8-10-25-11-9-23)13-3-5-14(20)6-4-13/h1-7,16H,8-12H2,(H,22,24)/p+1/t16-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide?
2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 2313698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).