3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C28H29BrF3N5O2 — CID 178075332

About 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075332) has the molecular formula C28H29BrF3N5O2 and a molecular weight of 604.47 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• PubChem CID: 178075332
• Molecular Formula: C28H29BrF3N5O2
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.15
• IUPAC Name: 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• SMILES: CC(C)N1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(Br)c2)CC1
• InChI: InChI=1S/C28H29BrF3N5O2/c1-19(2)37-12-10-36(11-13-37)14-15-39-24-8-7-21(27-33-18-25(35-27)28(30,31)32)17-23(24)34-26(38)9-6-20-4-3-5-22(29)16-20/h3-5,7-8,16-19H,10-15H2,1-2H3,(H,33,35)(H,34,38)
• InChIKey: WFQKEVLOCZTPBH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The IUPAC name of 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075332) is 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is CC(C)N1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(Br)c2)CC1.

What is the InChIKey of 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The InChIKey is WFQKEVLOCZTPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrF3N5O2/c1-19(2)37-12-10-36(11-13-37)14-15-39-24-8-7-21(27-33-18-25(35-27)28(30,31)32)17-23(24)34-26(38)9-6-20-4-3-5-22(29)16-20/h3-5,7-8,16-19H,10-15H2,1-2H3,(H,33,35)(H,34,38).

What are the key properties of 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 604.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).