1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea

C16H23F2N3O — CID 48954726

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C16H23F2N3O/c1-12-2-4-13(5-3-12)10-19-16(22)20-14-6-8-21(9-7-14)11-15(17)18/h2-5,14-15H,6-11H2,1H3,(H2,19,20,22)
InChIKeyDORVKIBOXZXLRG-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.52
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 48954726) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea
PubChem CID48954726
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C16H23F2N3O/c1-12-2-4-13(5-3-12)10-19-16(22)20-14-6-8-21(9-7-14)11-15(17)18/h2-5,14-15H,6-11H2,1H3,(H2,19,20,22)
InChIKeyDORVKIBOXZXLRG-UHFFFAOYSA-N
XLogP2.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea (CID 48954726) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)NC2CCN(CC(F)F)CC2)cc1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is DORVKIBOXZXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-12-2-4-13(5-3-12)10-19-16(22)20-14-6-8-21(9-7-14)11-15(17)18/h2-5,14-15H,6-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 311.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 48954726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).