1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C26H26F4N4O — CID 162677839

IUPAC1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C26H26F4N4O/c27-22-8-6-19(7-9-22)18-34(25(35)32-23-5-1-4-21(15-23)26(28,29)30)24-10-13-33(14-11-24)17-20-3-2-12-31-16-20/h1-9,12,15-16,24H,10-11,13-14,17-18H2,(H,32,35)
InChIKeyJOGRIFCLHGDTPL-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.94
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162677839) has the molecular formula C26H26F4N4O and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162677839
Molecular FormulaC26H26F4N4O
Molecular Weight486.51 g/mol
Exact Mass486.20
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C26H26F4N4O/c27-22-8-6-19(7-9-22)18-34(25(35)32-23-5-1-4-21(15-23)26(28,29)30)24-10-13-33(14-11-24)17-20-3-2-12-31-16-20/h1-9,12,15-16,24H,10-11,13-14,17-18H2,(H,32,35)
InChIKeyJOGRIFCLHGDTPL-UHFFFAOYSA-N
XLogP5.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162677839) is 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JOGRIFCLHGDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O/c27-22-8-6-19(7-9-22)18-34(25(35)32-23-5-1-4-21(15-23)26(28,29)30)24-10-13-33(14-11-24)17-20-3-2-12-31-16-20/h1-9,12,15-16,24H,10-11,13-14,17-18H2,(H,32,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 486.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162677839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).