3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C27H26ClF3N4O3 — CID 178075319

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

3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075319) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• PubChem CID: 178075319
• Molecular Formula: C27H26ClF3N4O3
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.16
• IUPAC Name: 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• SMILES: COC1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H26ClF3N4O3/c1-37-21-11-13-35(17-21)12-2-14-38-23-9-6-19(26-32-16-24(34-26)27(29,30)31)15-22(23)33-25(36)10-5-18-3-7-20(28)8-4-18/h3-4,6-9,15-16,21H,2,11-14,17H2,1H3,(H,32,34)(H,33,36)
• InChIKey: DJHKXSBTARBWFY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	5.23
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 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075319) is 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is COC1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1.

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

The InChIKey is DJHKXSBTARBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-37-21-11-13-35(17-21)12-2-14-38-23-9-6-19(26-32-16-24(34-26)27(29,30)31)15-22(23)33-25(36)10-5-18-3-7-20(28)8-4-18/h3-4,6-9,15-16,21H,2,11-14,17H2,1H3,(H,32,34)(H,33,36).

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

3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 546.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).