N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide

C28H26ClF4N5O3 — CID 178075361

About N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide

N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide (PubChem CID 178075361) has the molecular formula C28H26ClF4N5O3 and a molecular weight of 591.99 g/mol. Its IUPAC name is N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
• PubChem CID: 178075361
• Molecular Formula: C28H26ClF4N5O3
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.17
• IUPAC Name: N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
• SMILES: CC(=O)N1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C28H26ClF4N5O3/c1-18(39)38-12-10-37(11-13-38)9-2-14-41-24-7-5-20(27-34-17-25(36-27)28(31,32)33)16-23(24)35-26(40)8-4-19-3-6-22(30)21(29)15-19/h3,5-7,15-17H,2,9-14H2,1H3,(H,34,36)(H,35,40)
• InChIKey: OQNOLSAFPUYAPG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide?

The IUPAC name of N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide (CID 178075361) is N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide.

What is the SMILES notation for N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide?

The canonical SMILES for N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide is CC(=O)N1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide?

The InChIKey is OQNOLSAFPUYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF4N5O3/c1-18(39)38-12-10-37(11-13-38)9-2-14-41-24-7-5-20(27-34-17-25(36-27)28(31,32)33)16-23(24)35-26(40)8-4-19-3-6-22(30)21(29)15-19/h3,5-7,15-17H,2,9-14H2,1H3,(H,34,36)(H,35,40).

What are the key properties of N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide?

N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide has a molecular weight of 591.99 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide is sourced from PubChem (CID 178075361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).