1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

C26H28F3N5O — CID 24732201

IUPAC1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C26H28F3N5O/c27-26(28,29)21-6-3-8-23(17-21)32-25(35)34(19-20-5-4-12-30-18-20)24-10-15-33(16-11-24)14-9-22-7-1-2-13-31-22/h1-8,12-13,17-18,24H,9-11,14-16,19H2,(H,32,35)
InChIKeyHWACZQSBOJTBGV-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.24
Rot. Bonds7

About 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24732201) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24732201
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C26H28F3N5O/c27-26(28,29)21-6-3-8-23(17-21)32-25(35)34(19-20-5-4-12-30-18-20)24-10-15-33(16-11-24)14-9-22-7-1-2-13-31-22/h1-8,12-13,17-18,24H,9-11,14-16,19H2,(H,32,35)
InChIKeyHWACZQSBOJTBGV-UHFFFAOYSA-N
XLogP5.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 24732201) is 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(CCc2ccccn2)CC1.
What is the InChIKey of 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HWACZQSBOJTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c27-26(28,29)21-6-3-8-23(17-21)32-25(35)34(19-20-5-4-12-30-18-20)24-10-15-33(16-11-24)14-9-22-7-1-2-13-31-22/h1-8,12-13,17-18,24H,9-11,14-16,19H2,(H,32,35).
What are the key properties of 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 483.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24732201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).