3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea

C16H21Cl2F2N3O2 — CID 118354097

IUPAC3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(O)C1CCN(C)CC1)c1ccc(C(F)F)c(Cl)c1Cl
InChIInChI=1S/C16H21Cl2F2N3O2/c1-9(11-3-4-12(15(19)20)14(18)13(11)17)21-16(24)23(25)10-5-7-22(2)8-6-10/h3-4,9-10,15,25H,5-8H2,1-2H3,(H,21,24)
InChIKeyRAEMQGYAQYVYOF-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.49
Rot. Bonds4

About 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354097) has the molecular formula C16H21Cl2F2N3O2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354097
Molecular FormulaC16H21Cl2F2N3O2
Molecular Weight396.27 g/mol
Exact Mass395.10
IUPAC Name3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(O)C1CCN(C)CC1)c1ccc(C(F)F)c(Cl)c1Cl
InChIInChI=1S/C16H21Cl2F2N3O2/c1-9(11-3-4-12(15(19)20)14(18)13(11)17)21-16(24)23(25)10-5-7-22(2)8-6-10/h3-4,9-10,15,25H,5-8H2,1-2H3,(H,21,24)
InChIKeyRAEMQGYAQYVYOF-UHFFFAOYSA-N
XLogP4.49
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea (CID 118354097) is 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(O)C1CCN(C)CC1)c1ccc(C(F)F)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is RAEMQGYAQYVYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2F2N3O2/c1-9(11-3-4-12(15(19)20)14(18)13(11)17)21-16(24)23(25)10-5-7-22(2)8-6-10/h3-4,9-10,15,25H,5-8H2,1-2H3,(H,21,24).
What are the key properties of 3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 396.27 g/mol, XLogP of 4.49, 4 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-(difluoromethyl)phenyl]ethyl]-1-hydroxy-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).