1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one

C27H28Cl2F2N4O2 — CID 87741500

IUPAC1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one
SMILESCN(C)CCN1CCC(O/N=C(\c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H28Cl2F2N4O2/c1-33(2)14-15-34-12-10-20(11-13-34)37-32-26(21-8-7-19(30)16-24(21)31)18-6-9-25(36)35(17-18)27-22(28)4-3-5-23(27)29/h3-9,16-17,20H,10-15H2,1-2H3/b32-26+
InChIKeyJYLNCPBTFONWGA-HMZBKAONSA-N
MW549.45 g/mol
LogP5.22
Rot. Bonds8

About 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one

1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one (PubChem CID 87741500) has the molecular formula C27H28Cl2F2N4O2 and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one
PubChem CID87741500
Molecular FormulaC27H28Cl2F2N4O2
Molecular Weight549.45 g/mol
Exact Mass548.16
IUPAC Name1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one
SMILESCN(C)CCN1CCC(O/N=C(\c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H28Cl2F2N4O2/c1-33(2)14-15-34-12-10-20(11-13-34)37-32-26(21-8-7-19(30)16-24(21)31)18-6-9-25(36)35(17-18)27-22(28)4-3-5-23(27)29/h3-9,16-17,20H,10-15H2,1-2H3/b32-26+
InChIKeyJYLNCPBTFONWGA-HMZBKAONSA-N
XLogP5.22
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one (CID 87741500) is 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one is CN(C)CCN1CCC(O/N=C(\c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one?
The InChIKey is JYLNCPBTFONWGA-HMZBKAONSA-N. The full InChI is InChI=1S/C27H28Cl2F2N4O2/c1-33(2)14-15-34-12-10-20(11-13-34)37-32-26(21-8-7-19(30)16-24(21)31)18-6-9-25(36)35(17-18)27-22(28)4-3-5-23(27)29/h3-9,16-17,20H,10-15H2,1-2H3/b32-26+.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one?
1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one has a molecular weight of 549.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[(E)-C-(2,4-difluorophenyl)-N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]oxycarbonimidoyl]pyridin-2-one is sourced from PubChem (CID 87741500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).