1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea

C29H31ClFN5O3 — CID 42756312

About 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 42756312) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
• PubChem CID: 42756312
• Molecular Formula: C29H31ClFN5O3
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C29H31ClFN5O3/c1-39-27-7-3-2-6-26(27)35-16-14-34(15-17-35)25-11-9-20(18-22(25)28(37)36-12-4-5-13-36)32-29(38)33-21-8-10-24(31)23(30)19-21/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H2,32,33,38)
• InChIKey: UYRUTKMMRMYTTE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 42756312) is 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2C(=O)N2CCCC2)CC1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

The InChIKey is UYRUTKMMRMYTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-39-27-7-3-2-6-26(27)35-16-14-34(15-17-35)25-11-9-20(18-22(25)28(37)36-12-4-5-13-36)32-29(38)33-21-8-10-24(31)23(30)19-21/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H2,32,33,38).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 552.05 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 42756312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).