1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C21H22F3N3OS — CID 78879719

About 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 78879719) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

• Compound Name: 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
• PubChem CID: 78879719
• Molecular Formula: C21H22F3N3OS
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.14
• IUPAC Name: 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
• SMILES: O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCC(c1cccs1)N1CCCC1
• InChI: InChI=1S/C21H22F3N3OS/c22-21(23,24)17-8-3-6-16(14-17)7-4-10-25-20(28)26-15-18(19-9-5-13-29-19)27-11-1-2-12-27/h3,5-6,8-9,13-14,18H,1-2,10-12,15H2,(H2,25,26,28)
• InChIKey: HEFMTMQSKNFSGC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 78879719) is 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

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

The canonical SMILES for 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCC(c1cccs1)N1CCCC1.

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

The InChIKey is HEFMTMQSKNFSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c22-21(23,24)17-8-3-6-16(14-17)7-4-10-25-20(28)26-15-18(19-9-5-13-29-19)27-11-1-2-12-27/h3,5-6,8-9,13-14,18H,1-2,10-12,15H2,(H2,25,26,28).

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

1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 421.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 78879719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).