[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

C29H34ClF3N2O8 — CID 68957661

IUPAC[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
SMILESCOc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN2O6.C2HF3O2/c1-34-22-3-4-23(26(33)30-9-6-20(31)16-30)25(13-22)35-17-21(32)15-29-10-7-27(8-11-29)14-18-12-19(28)2-5-24(18)36-27;3-2(4,5)1(6)7/h2-5,12-13,20-21,31-32H,6-11,14-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1
InChIKeyKWZOWMURBABLIZ-GUTACTQSSA-N
MW631.04 g/mol
LogP3.40
Rot. Bonds7

About [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

[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 (PubChem CID 68957661) has the molecular formula C29H34ClF3N2O8 and a molecular weight of 631.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID68957661
Molecular FormulaC29H34ClF3N2O8
Molecular Weight631.04 g/mol
Exact Mass630.20
IUPAC Name[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
SMILESCOc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33ClN2O6.C2HF3O2/c1-34-22-3-4-23(26(33)30-9-6-20(31)16-30)25(13-22)35-17-21(32)15-29-10-7-27(8-11-29)14-18-12-19(28)2-5-24(18)36-27;3-2(4,5)1(6)7/h2-5,12-13,20-21,31-32H,6-11,14-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1
InChIKeyKWZOWMURBABLIZ-GUTACTQSSA-N
XLogP3.40
TPSA129.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.04
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(C(=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 [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?
The InChIKey is KWZOWMURBABLIZ-GUTACTQSSA-N. The full InChI is InChI=1S/C27H33ClN2O6.C2HF3O2/c1-34-22-3-4-23(26(33)30-9-6-20(31)16-30)25(13-22)35-17-21(32)15-29-10-7-27(8-11-29)14-18-12-19(28)2-5-24(18)36-27;3-2(4,5)1(6)7/h2-5,12-13,20-21,31-32H,6-11,14-17H2,1H3;(H,6,7)/t20-,21-;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 631.04 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 68957661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).