5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C26H25ClFN3O4 — CID 86661134

IUPAC5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2cccc(C(=O)N3CCOCC3)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O
InChIInChI=1S/C26H25ClFN3O4/c1-30-16-19(5-8-25(30)32)24(29-34)15-22(21-7-6-20(27)14-23(21)28)17-3-2-4-18(13-17)26(33)31-9-11-35-12-10-31/h2-8,13-14,16,22,34H,9-12,15H2,1H3/b29-24-
InChIKeyASLPKVYUENQEQS-OLFWJLLRSA-N
MW497.95 g/mol
LogP4.05
Rot. Bonds6

About 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 86661134) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID86661134
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2cccc(C(=O)N3CCOCC3)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O
InChIInChI=1S/C26H25ClFN3O4/c1-30-16-19(5-8-25(30)32)24(29-34)15-22(21-7-6-20(27)14-23(21)28)17-3-2-4-18(13-17)26(33)31-9-11-35-12-10-31/h2-8,13-14,16,22,34H,9-12,15H2,1H3/b29-24-
InChIKeyASLPKVYUENQEQS-OLFWJLLRSA-N
XLogP4.05
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671633
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 173039126
4-[4-[(1S)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039089
4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
CID 90339571
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 173006315
5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661032
4-chloro-N-[1-methyl-5-(morpholine-4-carbonyl)-2-oxo-3-pyridinyl]benzamide
CID 30836918
4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
CID 173039125
2-[1-(4-chloro-2-fluorophenyl)ethylamino]-1-morpholin-4-ylethanone
CID 167966859
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 86661134) is 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2cccc(C(=O)N3CCOCC3)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O.
What is the InChIKey of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is ASLPKVYUENQEQS-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-30-16-19(5-8-25(30)32)24(29-34)15-22(21-7-6-20(27)14-23(21)28)17-3-2-4-18(13-17)26(33)31-9-11-35-12-10-31/h2-8,13-14,16,22,34H,9-12,15H2,1H3/b29-24-.
What are the key properties of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 497.95 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 86661134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).