1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C25H30F3N3O3 — CID 126711555

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-2-3-11-30-12-9-21(10-13-30)31(16-18-7-8-22-23(14-18)34-17-33-22)24(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-8,14-15,21H,2-3,9-13,16-17H2,1H3,(H,29,32)
InChIKeyVGMCTSRWJUZYSB-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.73
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126711555) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126711555
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O3/c1-2-3-11-30-12-9-21(10-13-30)31(16-18-7-8-22-23(14-18)34-17-33-22)24(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-8,14-15,21H,2-3,9-13,16-17H2,1H3,(H,29,32)
InChIKeyVGMCTSRWJUZYSB-UHFFFAOYSA-N
XLogP5.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126711555) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VGMCTSRWJUZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-2-3-11-30-12-9-21(10-13-30)31(16-18-7-8-22-23(14-18)34-17-33-22)24(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-8,14-15,21H,2-3,9-13,16-17H2,1H3,(H,29,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 477.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).