1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea

C25H32FN3O3 — CID 55921556

About 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea

1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 55921556) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
• PubChem CID: 55921556
• Molecular Formula: C25H32FN3O3
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.24
• IUPAC Name: 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea
• SMILES: COc1ccc(C(NC(=O)NC2CCN(Cc3ccc(OC)c(F)c3)CC2)C2CC2)cc1
• InChI: InChI=1S/C25H32FN3O3/c1-31-21-8-6-19(7-9-21)24(18-4-5-18)28-25(30)27-20-11-13-29(14-12-20)16-17-3-10-23(32-2)22(26)15-17/h3,6-10,15,18,20,24H,4-5,11-14,16H2,1-2H3,(H2,27,28,30)
• InChIKey: PMNYVYKHZZBASG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The IUPAC name of 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea (CID 55921556) is 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea is COc1ccc(C(NC(=O)NC2CCN(Cc3ccc(OC)c(F)c3)CC2)C2CC2)cc1.

What is the InChIKey of 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The InChIKey is PMNYVYKHZZBASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-31-21-8-6-19(7-9-21)24(18-4-5-18)28-25(30)27-20-11-13-29(14-12-20)16-17-3-10-23(32-2)22(26)15-17/h3,6-10,15,18,20,24H,4-5,11-14,16H2,1-2H3,(H2,27,28,30).

What are the key properties of 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea?

1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 441.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 55921556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).