N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide

C24H26ClF3N2O5 — CID 87292299

IUPACN-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H26ClF3N2O5/c1-29(22(33)24(26,27)28)19-4-3-17(31)11-21(19)34-14-18(32)13-30-8-6-23(7-9-30)12-15-10-16(25)2-5-20(15)35-23/h2-5,10-11,18,31-32H,6-9,12-14H2,1H3/t18-/m1/s1
InChIKeyVGGSUKUNJIJPCS-GOSISDBHSA-N
MW514.93 g/mol
LogP3.78
Rot. Bonds6

About N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 87292299) has the molecular formula C24H26ClF3N2O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID87292299
Molecular FormulaC24H26ClF3N2O5
Molecular Weight514.93 g/mol
Exact Mass514.15
IUPAC NameN-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H26ClF3N2O5/c1-29(22(33)24(26,27)28)19-4-3-17(31)11-21(19)34-14-18(32)13-30-8-6-23(7-9-30)12-15-10-16(25)2-5-20(15)35-23/h2-5,10-11,18,31-32H,6-9,12-14H2,1H3/t18-/m1/s1
InChIKeyVGGSUKUNJIJPCS-GOSISDBHSA-N
XLogP3.78
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of 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) is N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is VGGSUKUNJIJPCS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClF3N2O5/c1-29(22(33)24(26,27)28)19-4-3-17(31)11-21(19)34-14-18(32)13-30-8-6-23(7-9-30)12-15-10-16(25)2-5-20(15)35-23/h2-5,10-11,18,31-32H,6-9,12-14H2,1H3/t18-/m1/s1.
What are the key properties of N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 514.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 87292299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).