3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea

C17H19ClFN3O2 — CID 66622306

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CO)Cc1ccccn1
InChIInChI=1S/C17H19ClFN3O2/c1-22(14(11-23)9-13-6-2-3-8-20-13)17(24)21-10-12-5-4-7-15(19)16(12)18/h2-8,14,23H,9-11H2,1H3,(H,21,24)
InChIKeyNTQCALCSNAKPIB-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.62
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea

3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea (PubChem CID 66622306) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
PubChem CID66622306
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CO)Cc1ccccn1
InChIInChI=1S/C17H19ClFN3O2/c1-22(14(11-23)9-13-6-2-3-8-20-13)17(24)21-10-12-5-4-7-15(19)16(12)18/h2-8,14,23H,9-11H2,1H3,(H,21,24)
InChIKeyNTQCALCSNAKPIB-UHFFFAOYSA-N
XLogP2.62
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea (CID 66622306) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea is CN(C(=O)NCc1cccc(F)c1Cl)C(CO)Cc1ccccn1.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea?
The InChIKey is NTQCALCSNAKPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-22(14(11-23)9-13-6-2-3-8-20-13)17(24)21-10-12-5-4-7-15(19)16(12)18/h2-8,14,23H,9-11H2,1H3,(H,21,24).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea?
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea has a molecular weight of 351.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea is sourced from PubChem (CID 66622306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).