1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea

C23H27F3N4O2 — CID 142988288

About 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea

1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea (PubChem CID 142988288) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea
• PubChem CID: 142988288
• Molecular Formula: C23H27F3N4O2
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.21
• IUPAC Name: 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea
• SMILES: [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CNC(=O)NCC1CC=CC=C1C)N1CCCC1=O
• InChI: InChI=1S/C23H27F3N4O2/c1-15-5-2-3-6-17(15)13-28-22(32)29-14-19(30-12-4-7-20(30)31)21(27)16-8-10-18(11-9-16)23(24,25)26/h2-3,5,8-11,17,19,27H,4,6-7,12-14H2,1H3,(H2,28,29,32)/b27-21+
• InChIKey: TUYRPGFSQGMPEF-SZXQPVLSSA-N
• XLogP: 3.89
• TPSA: 85.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea?

The IUPAC name of 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea (CID 142988288) is 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea.

What is the SMILES notation for 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea?

The canonical SMILES for 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CNC(=O)NCC1CC=CC=C1C)N1CCCC1=O.

What is the InChIKey of 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea?

The InChIKey is TUYRPGFSQGMPEF-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-15-5-2-3-6-17(15)13-28-22(32)29-14-19(30-12-4-7-20(30)31)21(27)16-8-10-18(11-9-16)23(24,25)26/h2-3,5,8-11,17,19,27H,4,6-7,12-14H2,1H3,(H2,28,29,32)/b27-21+.

What are the key properties of 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea?

1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea has a molecular weight of 448.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]urea is sourced from PubChem (CID 142988288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).