1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H31F2N3O3 — CID 126711314

IUPAC1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C25H31F2N3O3/c1-3-7-18(2)29-14-12-21(13-15-29)30(17-19-8-5-4-6-9-19)24(31)28-20-10-11-22-23(16-20)33-25(26,27)32-22/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,28,31)
InChIKeyRKGFYHXGNUXZKG-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.70
Rot. Bonds7

About 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711314) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711314
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C25H31F2N3O3/c1-3-7-18(2)29-14-12-21(13-15-29)30(17-19-8-5-4-6-9-19)24(31)28-20-10-11-22-23(16-20)33-25(26,27)32-22/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,28,31)
InChIKeyRKGFYHXGNUXZKG-UHFFFAOYSA-N
XLogP5.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711314) is 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is RKGFYHXGNUXZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-3-7-18(2)29-14-12-21(13-15-29)30(17-19-8-5-4-6-9-19)24(31)28-20-10-11-22-23(16-20)33-25(26,27)32-22/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,28,31).
What are the key properties of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 459.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).