3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C23H28Cl2FN3O2 — CID 118354373

IUPAC3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cc(F)cc(CO)c2)c(Cl)c1Cl
InChIInChI=1S/C23H28Cl2FN3O2/c1-14(27-23(31)29(3)18-6-8-28(2)9-7-18)19-4-5-20(22(25)21(19)24)16-10-15(13-30)11-17(26)12-16/h4-5,10-12,14,18,30H,6-9,13H2,1-3H3,(H,27,31)
InChIKeyCBELDQRBHMDXFY-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.09
Rot. Bonds5

About 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354373) has the molecular formula C23H28Cl2FN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354373
Molecular FormulaC23H28Cl2FN3O2
Molecular Weight468.40 g/mol
Exact Mass467.15
IUPAC Name3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cc(F)cc(CO)c2)c(Cl)c1Cl
InChIInChI=1S/C23H28Cl2FN3O2/c1-14(27-23(31)29(3)18-6-8-28(2)9-7-18)19-4-5-20(22(25)21(19)24)16-10-15(13-30)11-17(26)12-16/h4-5,10-12,14,18,30H,6-9,13H2,1-3H3,(H,27,31)
InChIKeyCBELDQRBHMDXFY-UHFFFAOYSA-N
XLogP5.09
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 118354373) is 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cc(F)cc(CO)c2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is CBELDQRBHMDXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2FN3O2/c1-14(27-23(31)29(3)18-6-8-28(2)9-7-18)19-4-5-20(22(25)21(19)24)16-10-15(13-30)11-17(26)12-16/h4-5,10-12,14,18,30H,6-9,13H2,1-3H3,(H,27,31).
What are the key properties of 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 468.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).