1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea

C17H19F2N3O — CID 71919619

IUPAC1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)CC(F)F)c1ccncc1
InChIInChI=1S/C17H19F2N3O/c1-13(15-7-9-20-10-8-15)21-17(23)22(12-16(18)19)11-14-5-3-2-4-6-14/h2-10,13,16H,11-12H2,1H3,(H,21,23)
InChIKeyYARWNZUQUFWRRT-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.62
Rot. Bonds6

About 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea

1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea (PubChem CID 71919619) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea
PubChem CID71919619
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)CC(F)F)c1ccncc1
InChIInChI=1S/C17H19F2N3O/c1-13(15-7-9-20-10-8-15)21-17(23)22(12-16(18)19)11-14-5-3-2-4-6-14/h2-10,13,16H,11-12H2,1H3,(H,21,23)
InChIKeyYARWNZUQUFWRRT-UHFFFAOYSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea (CID 71919619) is 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea is CC(NC(=O)N(Cc1ccccc1)CC(F)F)c1ccncc1.
What is the InChIKey of 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea?
The InChIKey is YARWNZUQUFWRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-13(15-7-9-20-10-8-15)21-17(23)22(12-16(18)19)11-14-5-3-2-4-6-14/h2-10,13,16H,11-12H2,1H3,(H,21,23).
What are the key properties of 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea?
1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea has a molecular weight of 319.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2,2-difluoroethyl)-3-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 71919619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).