3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea

C32H39F2N3O2 — CID 70303386

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea
SMILESCOc1ccc(N(C(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C32H39F2N3O2/c1-23(2)37(29-14-16-30(39-3)17-15-29)32(38)35-28-18-21-36(22-19-28)20-4-5-31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h6-17,23,28,31H,4-5,18-22H2,1-3H3,(H,35,38)
InChIKeySLGIKCVRUQMYRV-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.97
Rot. Bonds10

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea (PubChem CID 70303386) has the molecular formula C32H39F2N3O2 and a molecular weight of 535.68 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea
PubChem CID70303386
Molecular FormulaC32H39F2N3O2
Molecular Weight535.68 g/mol
Exact Mass535.30
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea
SMILESCOc1ccc(N(C(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C32H39F2N3O2/c1-23(2)37(29-14-16-30(39-3)17-15-29)32(38)35-28-18-21-36(22-19-28)20-4-5-31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h6-17,23,28,31H,4-5,18-22H2,1-3H3,(H,35,38)
InChIKeySLGIKCVRUQMYRV-UHFFFAOYSA-N
XLogP6.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea (CID 70303386) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea is COc1ccc(N(C(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)cc1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea?
The InChIKey is SLGIKCVRUQMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O2/c1-23(2)37(29-14-16-30(39-3)17-15-29)32(38)35-28-18-21-36(22-19-28)20-4-5-31(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h6-17,23,28,31H,4-5,18-22H2,1-3H3,(H,35,38).
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea has a molecular weight of 535.68 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1-(4-methoxyphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 70303386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).