1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one

C25H23Cl2F2N3O3 — CID 87740148

IUPAC1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one
SMILESCOCc1cc(Cl)c(-n2cc(/C(=N/OC3CCNCC3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1
InChIInChI=1S/C25H23Cl2F2N3O3/c1-34-14-15-10-20(26)25(21(27)11-15)32-13-16(2-5-23(32)33)24(19-4-3-17(28)12-22(19)29)31-35-18-6-8-30-9-7-18/h2-5,10-13,18,30H,6-9,14H2,1H3/b31-24-
InChIKeyPNEOGWAYBWBPIN-QLTSDVKISA-N
MW522.38 g/mol
LogP5.09
Rot. Bonds7

About 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one

1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one (PubChem CID 87740148) has the molecular formula C25H23Cl2F2N3O3 and a molecular weight of 522.38 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one
PubChem CID87740148
Molecular FormulaC25H23Cl2F2N3O3
Molecular Weight522.38 g/mol
Exact Mass521.11
IUPAC Name1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one
SMILESCOCc1cc(Cl)c(-n2cc(/C(=N/OC3CCNCC3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1
InChIInChI=1S/C25H23Cl2F2N3O3/c1-34-14-15-10-20(26)25(21(27)11-15)32-13-16(2-5-23(32)33)24(19-4-3-17(28)12-22(19)29)31-35-18-6-8-30-9-7-18/h2-5,10-13,18,30H,6-9,14H2,1H3/b31-24-
InChIKeyPNEOGWAYBWBPIN-QLTSDVKISA-N
XLogP5.09
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)-5-[C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one
CID 74337376
1-(2-chloro-6-methylphenyl)-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one
CID 11547063
1-(2,6-dichlorophenyl)-5-[C-(2,4-difluorophenyl)-N-[(3S)-piperidin-3-yl]oxycarbonimidoyl]pyridin-2-one
CID 87740497
1-(2,6-dichlorophenyl)-5-[C-(2,4-difluorophenyl)-N-piperidin-3-yloxycarbonimidoyl]pyridin-2-one
CID 173149541
5-[N-(1-acetylpiperidin-4-yl)oxy-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one
CID 91580154
1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one
CID 87741500
1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one
CID 87749144
1-(2,6-dichlorophenyl)-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one
CID 87741793
1-(2,6-dichlorophenyl)-5-[(Z)-C-(2,4-difluorophenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methoxy]carbonimidoyl]pyridin-2-one
CID 87740436
2-[(E)-[[1-(2,6-dichlorophenyl)-6-oxo-3-pyridinyl]-(2,4-difluorophenyl)methylidene]amino]oxyacetamide
CID 87740071
1-(2,6-dichlorophenyl)-5-[(Z)-C-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methoxy]carbonimidoyl]pyridin-2-one
CID 87741513
5-[(E)-N-[(6-amino-2-pyridinyl)methoxy]-C-(2,4-difluorophenyl)carbonimidoyl]-1-(2,6-dichlorophenyl)pyridin-2-one
CID 87741954

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one?
The IUPAC name of 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one (CID 87740148) is 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one?
The canonical SMILES for 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one is COCc1cc(Cl)c(-n2cc(/C(=N/OC3CCNCC3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one?
The InChIKey is PNEOGWAYBWBPIN-QLTSDVKISA-N. The full InChI is InChI=1S/C25H23Cl2F2N3O3/c1-34-14-15-10-20(26)25(21(27)11-15)32-13-16(2-5-23(32)33)24(19-4-3-17(28)12-22(19)29)31-35-18-6-8-30-9-7-18/h2-5,10-13,18,30H,6-9,14H2,1H3/b31-24-.
What are the key properties of 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one?
1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one has a molecular weight of 522.38 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(methoxymethyl)phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-piperidin-4-yloxycarbonimidoyl]pyridin-2-one is sourced from PubChem (CID 87740148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).