N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C28H30F3N3O5 — CID 118284315

About N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 118284315) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 118284315
• Molecular Formula: C28H30F3N3O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](NC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C28H30F3N3O5/c1-37-25-16-21(34-13-11-24(26(34)35)39-22-7-4-19(5-8-22)18-2-3-18)6-9-23(25)38-15-14-33-12-10-20(17-33)32-27(36)28(29,30)31/h4-9,11,16,18,20H,2-3,10,12-15,17H2,1H3,(H,32,36)/t20-/m1/s1
• InChIKey: LSOACCPJTPJLMG-HXUWFJFHSA-N
• XLogP: 4.01
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 118284315) is N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](NC(=O)C(F)(F)F)C1.

What is the InChIKey of N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is LSOACCPJTPJLMG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-37-25-16-21(34-13-11-24(26(34)35)39-22-7-4-19(5-8-22)18-2-3-18)6-9-23(25)38-15-14-33-12-10-20(17-33)32-27(36)28(29,30)31/h4-9,11,16,18,20H,2-3,10,12-15,17H2,1H3,(H,32,36)/t20-/m1/s1.

What are the key properties of N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 545.56 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118284315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).