1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea

C30H43FN4O2 — CID 10393803

About 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea

1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea (PubChem CID 10393803) has the molecular formula C30H43FN4O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea
• PubChem CID: 10393803
• Molecular Formula: C30H43FN4O2
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.34
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea
• SMILES: CC(C)Oc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3CCCN3C)CC2)cc1
• InChI: InChI=1S/C30H43FN4O2/c1-23(2)37-29-12-8-24(9-13-29)21-32-30(36)35(22-25-6-10-26(31)11-7-25)28-15-19-34(20-16-28)18-14-27-5-4-17-33(27)3/h6-13,23,27-28H,4-5,14-22H2,1-3H3,(H,32,36)
• InChIKey: LRMPUCKGZSBSLN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea (CID 10393803) is 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea is CC(C)Oc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3CCCN3C)CC2)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea?

The InChIKey is LRMPUCKGZSBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2/c1-23(2)37-29-12-8-24(9-13-29)21-32-30(36)35(22-25-6-10-26(31)11-7-25)28-15-19-34(20-16-28)18-14-27-5-4-17-33(27)3/h6-13,23,27-28H,4-5,14-22H2,1-3H3,(H,32,36).

What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea?

1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea has a molecular weight of 510.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidin-4-yl]-3-[(4-propan-2-yloxyphenyl)methyl]urea is sourced from PubChem (CID 10393803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).