1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C23H24F3N3O — CID 112835019

About 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 112835019) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
• PubChem CID: 112835019
• Molecular Formula: C23H24F3N3O
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.19
• IUPAC Name: 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
• SMILES: CN(Cc1ccccc1N1CCCC1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H24F3N3O/c1-28(17-19-10-2-3-12-21(19)29-14-4-5-15-29)22(30)27-13-7-9-18-8-6-11-20(16-18)23(24,25)26/h2-3,6,8,10-12,16H,4-5,13-15,17H2,1H3,(H,27,30)
• InChIKey: SEMZTFXQIOZXEU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?

The IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 112835019) is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

What is the SMILES notation for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?

The canonical SMILES for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CN(Cc1ccccc1N1CCCC1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?

The InChIKey is SEMZTFXQIOZXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-28(17-19-10-2-3-12-21(19)29-14-4-5-15-29)22(30)27-13-7-9-18-8-6-11-20(16-18)23(24,25)26/h2-3,6,8,10-12,16H,4-5,13-15,17H2,1H3,(H,27,30).

What are the key properties of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?

1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 415.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 112835019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).