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

C28H28F3N3O3 — CID 126711207

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H28F3N3O3/c29-28(30,31)22-7-4-8-23(16-22)32-27(35)34(18-20-5-2-1-3-6-20)24-11-13-33(14-12-24)17-21-9-10-25-26(15-21)37-19-36-25/h1-10,15-16,24H,11-14,17-19H2,(H,32,35)
InChIKeyBIXLUUJTMYASHK-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.13
Rot. Bonds6

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

1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126711207) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126711207
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H28F3N3O3/c29-28(30,31)22-7-4-8-23(16-22)32-27(35)34(18-20-5-2-1-3-6-20)24-11-13-33(14-12-24)17-21-9-10-25-26(15-21)37-19-36-25/h1-10,15-16,24H,11-14,17-19H2,(H,32,35)
InChIKeyBIXLUUJTMYASHK-UHFFFAOYSA-N
XLogP6.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea (CID 126711207) is 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BIXLUUJTMYASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c29-28(30,31)22-7-4-8-23(16-22)32-27(35)34(18-20-5-2-1-3-6-20)24-11-13-33(14-12-24)17-21-9-10-25-26(15-21)37-19-36-25/h1-10,15-16,24H,11-14,17-19H2,(H,32,35).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 511.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).