1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea

C30H32ClFN4O2 — CID 20792864

About 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea (PubChem CID 20792864) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
• PubChem CID: 20792864
• Molecular Formula: C30H32ClFN4O2
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea
• SMILES: COCCN1CCC(C(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
• InChI: InChI=1S/C30H32ClFN4O2/c1-38-16-15-36-13-11-24(12-14-36)27(20-34-30(37)35-26-9-10-29(32)28(31)18-26)23-7-5-22(6-8-23)25-4-2-3-21(17-25)19-33/h2-10,17-18,24,27H,11-16,20H2,1H3,(H2,34,35,37)
• InChIKey: BUTKTUJYXYLSPK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 77.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea (CID 20792864) is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea is COCCN1CCC(C(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea?

The InChIKey is BUTKTUJYXYLSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c1-38-16-15-36-13-11-24(12-14-36)27(20-34-30(37)35-26-9-10-29(32)28(31)18-26)23-7-5-22(6-8-23)25-4-2-3-21(17-25)19-33/h2-10,17-18,24,27H,11-16,20H2,1H3,(H2,34,35,37).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea has a molecular weight of 535.06 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 20792864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).