1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

C27H29ClFN3OS — CID 10207066

About 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea

1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (PubChem CID 10207066) has the molecular formula C27H29ClFN3OS and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
• PubChem CID: 10207066
• Molecular Formula: C27H29ClFN3OS
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.17
• IUPAC Name: 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1-c1ccsc1)NC1(CN2CCCC2Cc2ccc(F)cc2)CCC1
• InChI: InChI=1S/C27H29ClFN3OS/c28-21-6-9-25(24(16-21)20-10-14-34-17-20)30-26(33)31-27(11-2-12-27)18-32-13-1-3-23(32)15-19-4-7-22(29)8-5-19/h4-10,14,16-17,23H,1-3,11-13,15,18H2,(H2,30,31,33)
• InChIKey: JTEZRRRQHWOKCZ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The IUPAC name of 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea (CID 10207066) is 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea.

What is the SMILES notation for 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The canonical SMILES for 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is O=C(Nc1ccc(Cl)cc1-c1ccsc1)NC1(CN2CCCC2Cc2ccc(F)cc2)CCC1.

What is the InChIKey of 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

The InChIKey is JTEZRRRQHWOKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3OS/c28-21-6-9-25(24(16-21)20-10-14-34-17-20)30-26(33)31-27(11-2-12-27)18-32-13-1-3-23(32)15-19-4-7-22(29)8-5-19/h4-10,14,16-17,23H,1-3,11-13,15,18H2,(H2,30,31,33).

What are the key properties of 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea?

1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea has a molecular weight of 498.07 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-thiophen-3-ylphenyl)-3-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]urea is sourced from PubChem (CID 10207066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).