5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid

C25H26Cl2F3NO6 — CID 25012588

About 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid

5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 25012588) has the molecular formula C25H26Cl2F3NO6 and a molecular weight of 564.38 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid
• PubChem CID: 25012588
• Molecular Formula: C25H26Cl2F3NO6
• Molecular Weight: 564.38 g/mol
• Exact Mass: 563.11
• IUPAC Name: 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid
• SMILES: O=C(O)c1cc(Cl)c(OCCC(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C25H26Cl2F3NO6/c26-16-1-2-20-15(9-16)12-24(37-20)3-6-31(7-4-24)13-17(32)14-36-21-11-22(35-8-5-25(28,29)30)19(27)10-18(21)23(33)34/h1-2,9-11,17,32H,3-8,12-14H2,(H,33,34)/t17-/m0/s1
• InChIKey: OGHKEQICRTZEAB-KRWDZBQOSA-N
• XLogP: 5.23
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid?

The IUPAC name of 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid (CID 25012588) is 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid.

What is the SMILES notation for 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid?

The canonical SMILES for 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid is O=C(O)c1cc(Cl)c(OCCC(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid?

The InChIKey is OGHKEQICRTZEAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26Cl2F3NO6/c26-16-1-2-20-15(9-16)12-24(37-20)3-6-31(7-4-24)13-17(32)14-36-21-11-22(35-8-5-25(28,29)30)19(27)10-18(21)23(33)34/h1-2,9-11,17,32H,3-8,12-14H2,(H,33,34)/t17-/m0/s1.

What are the key properties of 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid?

5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 564.38 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 25012588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).