2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid

C37H37F7N2O5 — CID 87099297

IUPAC2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid
SMILESCCC(O[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2)C(=O)O
InChIInChI=1S/C37H37F7N2O5/c1-2-30(33(48)49)51-31-19-23-5-3-4-6-29(23)34(31)11-14-45(15-12-34)16-13-35(25-7-9-28(38)10-8-25)21-46(22-50-35)32(47)24-17-26(36(39,40)41)20-27(18-24)37(42,43)44/h3-10,17-18,20,30-31H,2,11-16,19,21-22H2,1H3,(H,48,49)/t30?,31-,35-/m0/s1
InChIKeyJHZRFJLSKNMVAN-LFQUGJBYSA-N
MW722.70 g/mol
LogP7.42
Rot. Bonds9

About 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid

2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid (PubChem CID 87099297) has the molecular formula C37H37F7N2O5 and a molecular weight of 722.70 g/mol. Its IUPAC name is 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid
PubChem CID87099297
Molecular FormulaC37H37F7N2O5
Molecular Weight722.70 g/mol
Exact Mass722.26
IUPAC Name2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid
SMILESCCC(O[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2)C(=O)O
InChIInChI=1S/C37H37F7N2O5/c1-2-30(33(48)49)51-31-19-23-5-3-4-6-29(23)34(31)11-14-45(15-12-34)16-13-35(25-7-9-28(38)10-8-25)21-46(22-50-35)32(47)24-17-26(36(39,40)41)20-27(18-24)37(42,43)44/h3-10,17-18,20,30-31H,2,11-16,19,21-22H2,1H3,(H,48,49)/t30?,31-,35-/m0/s1
InChIKeyJHZRFJLSKNMVAN-LFQUGJBYSA-N
XLogP7.42
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.70
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid?
The IUPAC name of 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid (CID 87099297) is 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid.
What is the SMILES notation for 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid?
The canonical SMILES for 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid is CCC(O[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2)C(=O)O.
What is the InChIKey of 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid?
The InChIKey is JHZRFJLSKNMVAN-LFQUGJBYSA-N. The full InChI is InChI=1S/C37H37F7N2O5/c1-2-30(33(48)49)51-31-19-23-5-3-4-6-29(23)34(31)11-14-45(15-12-34)16-13-35(25-7-9-28(38)10-8-25)21-46(22-50-35)32(47)24-17-26(36(39,40)41)20-27(18-24)37(42,43)44/h3-10,17-18,20,30-31H,2,11-16,19,21-22H2,1H3,(H,48,49)/t30?,31-,35-/m0/s1.
What are the key properties of 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid?
2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid has a molecular weight of 722.70 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxybutanoic acid is sourced from PubChem (CID 87099297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).