[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate

C29H32ClF3N2O7 — CID 87635272

IUPAC[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccc(OC(=O)C(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(CO)C1
InChIInChI=1S/C29H32ClF3N2O7/c30-20-1-4-24-19(11-20)13-28(42-24)6-9-34(10-7-28)15-21(37)17-40-25-12-22(41-27(39)29(31,32)33)2-3-23(25)26(38)35-8-5-18(14-35)16-36/h1-4,11-12,18,21,36-37H,5-10,13-17H2/t18?,21-/m0/s1
InChIKeySYXJZBVMPVWLIT-ZYZRXSCRSA-N
MW613.03 g/mol
LogP3.47
Rot. Bonds8

About [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate

[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 87635272) has the molecular formula C29H32ClF3N2O7 and a molecular weight of 613.03 g/mol. Its IUPAC name is [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID87635272
Molecular FormulaC29H32ClF3N2O7
Molecular Weight613.03 g/mol
Exact Mass612.19
IUPAC Name[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccc(OC(=O)C(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(CO)C1
InChIInChI=1S/C29H32ClF3N2O7/c30-20-1-4-24-19(11-20)13-28(42-24)6-9-34(10-7-28)15-21(37)17-40-25-12-22(41-27(39)29(31,32)33)2-3-23(25)26(38)35-8-5-18(14-35)16-36/h1-4,11-12,18,21,36-37H,5-10,13-17H2/t18?,21-/m0/s1
InChIKeySYXJZBVMPVWLIT-ZYZRXSCRSA-N
XLogP3.47
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.03
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate (CID 87635272) is [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate is O=C(c1ccc(OC(=O)C(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(CO)C1.
What is the InChIKey of [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is SYXJZBVMPVWLIT-ZYZRXSCRSA-N. The full InChI is InChI=1S/C29H32ClF3N2O7/c30-20-1-4-24-19(11-20)13-28(42-24)6-9-34(10-7-28)15-21(37)17-40-25-12-22(41-27(39)29(31,32)33)2-3-23(25)26(38)35-8-5-18(14-35)16-36/h1-4,11-12,18,21,36-37H,5-10,13-17H2/t18?,21-/m0/s1.
What are the key properties of [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate?
[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 613.03 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87635272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).