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

C26H26F4N4O — CID 126711278

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26F4N4O/c27-22-14-21(26(28,29)30)15-23(16-22)32-25(35)34(18-19-4-2-1-3-5-19)24-8-12-33(13-9-24)17-20-6-10-31-11-7-20/h1-7,10-11,14-16,24H,8-9,12-13,17-18H2,(H,32,35)
InChIKeyBNNGGVFMRFZPFH-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.94
Rot. Bonds6

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

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (PubChem CID 126711278) has the molecular formula C26H26F4N4O and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
PubChem CID126711278
Molecular FormulaC26H26F4N4O
Molecular Weight486.51 g/mol
Exact Mass486.20
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26F4N4O/c27-22-14-21(26(28,29)30)15-23(16-22)32-25(35)34(18-19-4-2-1-3-5-19)24-8-12-33(13-9-24)17-20-6-10-31-11-7-20/h1-7,10-11,14-16,24H,8-9,12-13,17-18H2,(H,32,35)
InChIKeyBNNGGVFMRFZPFH-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-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (CID 126711278) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The InChIKey is BNNGGVFMRFZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O/c27-22-14-21(26(28,29)30)15-23(16-22)32-25(35)34(18-19-4-2-1-3-5-19)24-8-12-33(13-9-24)17-20-6-10-31-11-7-20/h1-7,10-11,14-16,24H,8-9,12-13,17-18H2,(H,32,35).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]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-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 126711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).