1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H25F3N4O2 — CID 42660816

About 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42660816) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 42660816
• Molecular Formula: C23H25F3N4O2
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.19
• IUPAC Name: 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C23H25F3N4O2/c24-23(25,26)16-5-7-17(8-6-16)27-22(32)28-18-9-10-20(29-11-1-2-12-29)19(15-18)21(31)30-13-3-4-14-30/h5-10,15H,1-4,11-14H2,(H2,27,28,32)
• InChIKey: ISHGXYVCKJPEPU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42660816) is 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1.

What is the InChIKey of 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is ISHGXYVCKJPEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)16-5-7-17(8-6-16)27-22(32)28-18-9-10-20(29-11-1-2-12-29)19(15-18)21(31)30-13-3-4-14-30/h5-10,15H,1-4,11-14H2,(H2,27,28,32).

What are the key properties of 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 446.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).