2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide

C26H27ClF3N3O2 — CID 44562442

About 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide

2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide (PubChem CID 44562442) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide
• PubChem CID: 44562442
• Molecular Formula: C26H27ClF3N3O2
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide
• SMILES: CC(c1ccn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(NC(=O)COc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C26H27ClF3N3O2/c1-18(19-9-12-33(16-19)23-7-5-20(6-8-23)26(28,29)30)32-13-10-22(11-14-32)31-25(34)17-35-24-4-2-3-21(27)15-24/h2-9,12,15-16,18,22H,10-11,13-14,17H2,1H3,(H,31,34)
• InChIKey: KECSVTDSTFIBIO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide (CID 44562442) is 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide is CC(c1ccn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(NC(=O)COc2cccc(Cl)c2)CC1.

What is the InChIKey of 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide?

The InChIKey is KECSVTDSTFIBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c1-18(19-9-12-33(16-19)23-7-5-20(6-8-23)26(28,29)30)32-13-10-22(11-14-32)31-25(34)17-35-24-4-2-3-21(27)15-24/h2-9,12,15-16,18,22H,10-11,13-14,17H2,1H3,(H,31,34).

What are the key properties of 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide?

2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide has a molecular weight of 505.97 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-N-[1-[1-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44562442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).