3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea

C28H32ClF3N4O — CID 59681039

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 59681039) has the molecular formula C28H32ClF3N4O and a molecular weight of 533.04 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

• Compound Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
• PubChem CID: 59681039
• Molecular Formula: C28H32ClF3N4O
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
• SMILES: N#Cc1cccc(C2CCC(N(CCCN3CCCC3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
• InChI: InChI=1S/C28H32ClF3N4O/c29-26-12-9-23(18-25(26)28(30,31)32)34-27(37)36(16-4-15-35-13-1-2-14-35)24-10-7-21(8-11-24)22-6-3-5-20(17-22)19-33/h3,5-6,9,12,17-18,21,24H,1-2,4,7-8,10-11,13-16H2,(H,34,37)
• InChIKey: UUARDZOESYFPMN-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea?

The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea (CID 59681039) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea.

What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea?

The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea is N#Cc1cccc(C2CCC(N(CCCN3CCCC3)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.

What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea?

The InChIKey is UUARDZOESYFPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O/c29-26-12-9-23(18-25(26)28(30,31)32)34-27(37)36(16-4-15-35-13-1-2-14-35)24-10-7-21(8-11-24)22-6-3-5-20(17-22)19-33/h3,5-6,9,12,17-18,21,24H,1-2,4,7-8,10-11,13-16H2,(H,34,37).

What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea?

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 533.04 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 59681039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).