3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea

C20H20Cl2F2N4O2 — CID 10288457

IUPAC3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea
SMILESCN(C(=O)NN)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2N4O2/c1-27(20(30)26-25)14-8-15(21)19(16(22)9-14)28-10-11(2-5-18(28)29)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10,25H2,1H3,(H,26,30)
InChIKeyRMNOCXZHEOGMPJ-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.28
Rot. Bonds4

About 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea

3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea (PubChem CID 10288457) has the molecular formula C20H20Cl2F2N4O2 and a molecular weight of 457.31 g/mol. Its IUPAC name is 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea
PubChem CID10288457
Molecular FormulaC20H20Cl2F2N4O2
Molecular Weight457.31 g/mol
Exact Mass456.09
IUPAC Name3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea
SMILESCN(C(=O)NN)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2N4O2/c1-27(20(30)26-25)14-8-15(21)19(16(22)9-14)28-10-11(2-5-18(28)29)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10,25H2,1H3,(H,26,30)
InChIKeyRMNOCXZHEOGMPJ-UHFFFAOYSA-N
XLogP4.28
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
CID 23022250
1-[2,6-dichloro-4-(2,5-dihydroxypyrrol-1-yl)phenyl]-5-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 91132393
N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-4-hydroxybutanamide
CID 10288669
N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]acetamide
CID 23022193
2-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]-N-(2-hydroxyethyl)acetamide
CID 23022188
5-[(2,4-difluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)piperidin-2-one
CID 142244835
5-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylphenyl)piperidin-2-one
CID 10172049
ethyl 2-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]anilino]acetate
CID 23022253
ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate
CID 23022234
1-(4-bromo-2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-1,3-diazinan-2-one
CID 10195140
1-(2,6-dichlorophenyl)-5-[(2,4-difluorophenyl)methyl]-4-methylpiperazin-2-one
CID 23022275
5-benzyl-1-(2,6-dichlorophenyl)piperidin-2-one
CID 10308723

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea?
The IUPAC name of 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea (CID 10288457) is 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea is CN(C(=O)NN)c1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea?
The InChIKey is RMNOCXZHEOGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F2N4O2/c1-27(20(30)26-25)14-8-15(21)19(16(22)9-14)28-10-11(2-5-18(28)29)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10,25H2,1H3,(H,26,30).
What are the key properties of 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea?
3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea has a molecular weight of 457.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]-1-methylurea is sourced from PubChem (CID 10288457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).