1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea

C26H28FN3O — CID 11112528

IUPAC1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O/c27-23-12-10-20(11-13-23)18-21-14-16-30(17-15-21)19-22-6-4-5-9-25(22)29-26(31)28-24-7-2-1-3-8-24/h1-13,21H,14-19H2,(H2,28,29,31)
InChIKeyTZAOOVVJBARAQB-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.92
Rot. Bonds6

About 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea

1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea (PubChem CID 11112528) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea
PubChem CID11112528
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O/c27-23-12-10-20(11-13-23)18-21-14-16-30(17-15-21)19-22-6-4-5-9-25(22)29-26(31)28-24-7-2-1-3-8-24/h1-13,21H,14-19H2,(H2,28,29,31)
InChIKeyTZAOOVVJBARAQB-UHFFFAOYSA-N
XLogP5.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea (CID 11112528) is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea?
The InChIKey is TZAOOVVJBARAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c27-23-12-10-20(11-13-23)18-21-14-16-30(17-15-21)19-22-6-4-5-9-25(22)29-26(31)28-24-7-2-1-3-8-24/h1-13,21H,14-19H2,(H2,28,29,31).
What are the key properties of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea?
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea has a molecular weight of 417.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11112528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).