(3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone

C26H33F6N3O3 — CID 162544223

About (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone

(3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone (PubChem CID 162544223) has the molecular formula C26H33F6N3O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 162544223
• Molecular Formula: C26H33F6N3O3
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.24
• IUPAC Name: (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC(C)(c3ccc(C(F)(F)F)n3CCNCC(F)(F)F)CC2)ccc1OC(C)C
• InChI: InChI=1S/C26H33F6N3O3/c1-17(2)38-19-6-5-18(15-20(19)37-4)23(36)34-12-9-24(3,10-13-34)21-7-8-22(26(30,31)32)35(21)14-11-33-16-25(27,28)29/h5-8,15,17,33H,9-14,16H2,1-4H3
• InChIKey: FDQQCYOHRHHFPY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone (CID 162544223) is (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(C)(c3ccc(C(F)(F)F)n3CCNCC(F)(F)F)CC2)ccc1OC(C)C.

What is the InChIKey of (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone?

The InChIKey is FDQQCYOHRHHFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F6N3O3/c1-17(2)38-19-6-5-18(15-20(19)37-4)23(36)34-12-9-24(3,10-13-34)21-7-8-22(26(30,31)32)35(21)14-11-33-16-25(27,28)29/h5-8,15,17,33H,9-14,16H2,1-4H3.

What are the key properties of (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone?

(3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone has a molecular weight of 549.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-4-propan-2-yloxyphenyl)-[4-methyl-4-[1-[2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162544223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).