3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide

C28H31F3N4O3 — CID 45272816

About 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide

3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide (PubChem CID 45272816) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
• PubChem CID: 45272816
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide
• SMILES: COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1
• InChI: InChI=1S/C28H31F3N4O3/c1-37-24-6-8-25(9-7-24)38-26-18-35(19-26)27(36)32-22-11-13-33(14-12-22)16-20-10-15-34(17-20)23-4-2-21(3-5-23)28(29,30)31/h2-10,15,17,22,26H,11-14,16,18-19H2,1H3,(H,32,36)
• InChIKey: WXHIYPPCEREDIX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?

The IUPAC name of 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide (CID 45272816) is 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide.

What is the SMILES notation for 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?

The canonical SMILES for 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide is COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1.

What is the InChIKey of 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?

The InChIKey is WXHIYPPCEREDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-37-24-6-8-25(9-7-24)38-26-18-35(19-26)27(36)32-22-11-13-33(14-12-22)16-20-10-15-34(17-20)23-4-2-21(3-5-23)28(29,30)31/h2-10,15,17,22,26H,11-14,16,18-19H2,1H3,(H,32,36).

What are the key properties of 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide?

3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]azetidine-1-carboxamide is sourced from PubChem (CID 45272816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).