1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C24H32FN5O2 — CID 55909347

About 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 55909347) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
• PubChem CID: 55909347
• Molecular Formula: C24H32FN5O2
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.25
• IUPAC Name: 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
• SMILES: COc1ccc(CN2CCC(NC(=O)NCc3ccc(N4CCCC4)nc3)CC2)cc1F
• InChI: InChI=1S/C24H32FN5O2/c1-32-22-6-4-18(14-21(22)25)17-29-12-8-20(9-13-29)28-24(31)27-16-19-5-7-23(26-15-19)30-10-2-3-11-30/h4-7,14-15,20H,2-3,8-13,16-17H2,1H3,(H2,27,28,31)
• InChIKey: GOTYYSUBMRHKQF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?

The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 55909347) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?

The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is COc1ccc(CN2CCC(NC(=O)NCc3ccc(N4CCCC4)nc3)CC2)cc1F.

What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?

The InChIKey is GOTYYSUBMRHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-32-22-6-4-18(14-21(22)25)17-29-12-8-20(9-13-29)28-24(31)27-16-19-5-7-23(26-15-19)30-10-2-3-11-30/h4-7,14-15,20H,2-3,8-13,16-17H2,1H3,(H2,27,28,31).

What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 441.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 55909347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).