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

C26H26Cl2F5NO8 — CID 87292459

IUPAC5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(Cl)c(OCC(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25Cl2F2NO6.C2HF3O2/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32;3-2(4,5)1(6)7/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32);(H,6,7)/t16-;/m0./s1
InChIKeyCZURAEOVWYKFPD-NTISSMGPSA-N
MW646.39 g/mol
LogP5.18
Rot. Bonds9

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

5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87292459) has the molecular formula C26H26Cl2F5NO8 and a molecular weight of 646.39 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID87292459
Molecular FormulaC26H26Cl2F5NO8
Molecular Weight646.39 g/mol
Exact Mass645.10
IUPAC Name5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(Cl)c(OCC(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H25Cl2F2NO6.C2HF3O2/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32;3-2(4,5)1(6)7/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32);(H,6,7)/t16-;/m0./s1
InChIKeyCZURAEOVWYKFPD-NTISSMGPSA-N
XLogP5.18
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.39
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,2,2-trifluoroacetyl) 5-chloro-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoate
CID 87292461
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 25012909
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 68957661
methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate
CID 68965559
[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 87292298
[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone
CID 68957652
N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87292299
(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
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
[4-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 69018158
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
[5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68961036

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-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid (CID 87292459) is 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic 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-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(Cl)c(OCC(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-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CZURAEOVWYKFPD-NTISSMGPSA-N. The full InChI is InChI=1S/C24H25Cl2F2NO6.C2HF3O2/c25-15-1-2-19-14(7-15)10-24(35-19)3-5-29(6-4-24)11-16(30)12-33-20-9-21(34-13-22(27)28)18(26)8-17(20)23(31)32;3-2(4,5)1(6)7/h1-2,7-9,16,22,30H,3-6,10-13H2,(H,31,32);(H,6,7)/t16-;/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-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid?
5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 646.39 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2,2-difluoroethoxy)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87292459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).