1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one

C28H23Cl2F2N3O2 — CID 87749144

IUPAC1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one
SMILESCN(C)Cc1cc(Cl)c(-n2cc(/C(=N/OCc3ccccc3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O2/c1-34(2)15-19-12-23(29)28(24(30)13-19)35-16-20(8-11-26(35)36)27(22-10-9-21(31)14-25(22)32)33-37-17-18-6-4-3-5-7-18/h3-14,16H,15,17H2,1-2H3/b33-27-
InChIKeyZMKIVCLKTFKNEY-KGGMANCPSA-N
MW542.41 g/mol
LogP6.45
Rot. Bonds8

About 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one

1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one (PubChem CID 87749144) has the molecular formula C28H23Cl2F2N3O2 and a molecular weight of 542.41 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one
PubChem CID87749144
Molecular FormulaC28H23Cl2F2N3O2
Molecular Weight542.41 g/mol
Exact Mass541.11
IUPAC Name1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one
SMILESCN(C)Cc1cc(Cl)c(-n2cc(/C(=N/OCc3ccccc3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1
InChIInChI=1S/C28H23Cl2F2N3O2/c1-34(2)15-19-12-23(29)28(24(30)13-19)35-16-20(8-11-26(35)36)27(22-10-9-21(31)14-25(22)32)33-37-17-18-6-4-3-5-7-18/h3-14,16H,15,17H2,1-2H3/b33-27-
InChIKeyZMKIVCLKTFKNEY-KGGMANCPSA-N
XLogP6.45
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one?
The IUPAC name of 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one (CID 87749144) is 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one?
The canonical SMILES for 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one is CN(C)Cc1cc(Cl)c(-n2cc(/C(=N/OCc3ccccc3)c3ccc(F)cc3F)ccc2=O)c(Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one?
The InChIKey is ZMKIVCLKTFKNEY-KGGMANCPSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O2/c1-34(2)15-19-12-23(29)28(24(30)13-19)35-16-20(8-11-26(35)36)27(22-10-9-21(31)14-25(22)32)33-37-17-18-6-4-3-5-7-18/h3-14,16H,15,17H2,1-2H3/b33-27-.
What are the key properties of 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one?
1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one has a molecular weight of 542.41 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-[(dimethylamino)methyl]phenyl]-5-[(Z)-C-(2,4-difluorophenyl)-N-phenylmethoxycarbonimidoyl]pyridin-2-one is sourced from PubChem (CID 87749144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).