1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea

C27H29F2N3O2 — CID 11134412

IUPAC1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29F2N3O2/c28-21-10-11-23(29)25(17-21)31-27(34)30-24-9-5-4-8-22(24)26(33)18-32-14-12-20(13-15-32)16-19-6-2-1-3-7-19/h1-11,17,20,26,33H,12-16,18H2,(H2,30,31,34)
InChIKeyXINIMAZPUMKJHH-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.60
Rot. Bonds7

About 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea

1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea (PubChem CID 11134412) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea
PubChem CID11134412
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29F2N3O2/c28-21-10-11-23(29)25(17-21)31-27(34)30-24-9-5-4-8-22(24)26(33)18-32-14-12-20(13-15-32)16-19-6-2-1-3-7-19/h1-11,17,20,26,33H,12-16,18H2,(H2,30,31,34)
InChIKeyXINIMAZPUMKJHH-UHFFFAOYSA-N
XLogP5.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea (CID 11134412) is 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea is O=C(Nc1cc(F)ccc1F)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea?
The InChIKey is XINIMAZPUMKJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c28-21-10-11-23(29)25(17-21)31-27(34)30-24-9-5-4-8-22(24)26(33)18-32-14-12-20(13-15-32)16-19-6-2-1-3-7-19/h1-11,17,20,26,33H,12-16,18H2,(H2,30,31,34).
What are the key properties of 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea?
1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea has a molecular weight of 465.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzylpiperidin-1-yl)-1-hydroxyethyl]phenyl]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 11134412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).