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

C26H27ClF3N3O2 — CID 11677806

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

2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 11677806) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 11677806
• Molecular Formula: C26H27ClF3N3O2
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
• SMILES: CN(C(=O)COc1cccc(Cl)c1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
• InChI: InChI=1S/C26H27ClF3N3O2/c1-31(25(34)18-35-24-4-2-3-21(27)15-24)22-10-12-32(13-11-22)16-19-9-14-33(17-19)23-7-5-20(6-8-23)26(28,29)30/h2-9,14-15,17,22H,10-13,16,18H2,1H3
• InChIKey: NRFMYVIQTLQHOP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 37.71 Ų
• 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	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 11677806) is 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is CN(C(=O)COc1cccc(Cl)c1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.

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

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

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

2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 505.97 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-N-methyl-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11677806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).