(3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C29H35ClF3N3O8 — CID 68962734

About (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68962734) has the molecular formula C29H35ClF3N3O8 and a molecular weight of 646.06 g/mol. Its IUPAC name is (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68962734
• Molecular Formula: C29H35ClF3N3O8
• Molecular Weight: 646.06 g/mol
• Exact Mass: 645.21
• IUPAC Name: (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34ClN3O6.C2HF3O2/c1-35-22-3-4-23(29-26(34)31-9-6-20(32)16-31)25(13-22)36-17-21(33)15-30-10-7-27(8-11-30)14-18-12-19(28)2-5-24(18)37-27;3-2(4,5)1(6)7/h2-5,12-13,20-21,32-33H,6-11,14-17H2,1H3,(H,29,34);(H,6,7)/t20-,21-;/m0./s1
• InChIKey: LAEXJVXMQKKODQ-GUTACTQSSA-N
• XLogP: 3.79
• TPSA: 141.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.06
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68962734) is (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LAEXJVXMQKKODQ-GUTACTQSSA-N. The full InChI is InChI=1S/C27H34ClN3O6.C2HF3O2/c1-35-22-3-4-23(29-26(34)31-9-6-20(32)16-31)25(13-22)36-17-21(33)15-30-10-7-27(8-11-30)14-18-12-19(28)2-5-24(18)37-27;3-2(4,5)1(6)7/h2-5,12-13,20-21,32-33H,6-11,14-17H2,1H3,(H,29,34);(H,6,7)/t20-,21-;/m0./s1.

What are the key properties of (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

(3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.06 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-3-hydroxypyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68962734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).