[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

C73H86Cl3F7N8O8 — CID 173019079

IUPAC[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)cc1.Cl.Cl.Cl
InChIInChI=1S/C73H83F7N8O8.3ClH/c1-81(34-12-20-65(89)83(3)42-43-85-37-29-60(30-38-85)88(69(93)94)63-19-11-9-17-61(63)51-14-6-5-7-15-51)59-27-21-52(22-28-59)67(91)84(4)36-13-35-82(2)66(90)48-95-64-46-53-16-8-10-18-62(53)70(64)31-39-86(40-32-70)41-33-71(55-23-25-58(74)26-24-55)49-87(50-96-71)68(92)54-44-56(72(75,76)77)47-57(45-54)73(78,79)80;;;/h5-11,14-19,21-28,44-45,47,60,64H,12-13,20,29-43,46,48-50H2,1-4H3,(H,93,94);3*1H/t64-,71+;;;/m0.../s1
InChIKeyZHYGFNCTIWINEY-RXWCCANYSA-N
MW1442.88 g/mol
LogP13.43
Rot. Bonds24

About [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride

[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (PubChem CID 173019079) has the molecular formula C73H86Cl3F7N8O8 and a molecular weight of 1442.88 g/mol. Its IUPAC name is [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.

Molecular Properties

Compound Name[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
PubChem CID173019079
Molecular FormulaC73H86Cl3F7N8O8
Molecular Weight1442.88 g/mol
Exact Mass1440.55
IUPAC Name[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)cc1.Cl.Cl.Cl
InChIInChI=1S/C73H83F7N8O8.3ClH/c1-81(34-12-20-65(89)83(3)42-43-85-37-29-60(30-38-85)88(69(93)94)63-19-11-9-17-61(63)51-14-6-5-7-15-51)59-27-21-52(22-28-59)67(91)84(4)36-13-35-82(2)66(90)48-95-64-46-53-16-8-10-18-62(53)70(64)31-39-86(40-32-70)41-33-71(55-23-25-58(74)26-24-55)49-87(50-96-71)68(92)54-44-56(72(75,76)77)47-57(45-54)73(78,79)80;;;/h5-11,14-19,21-28,44-45,47,60,64H,12-13,20,29-43,46,48-50H2,1-4H3,(H,93,94);3*1H/t64-,71+;;;/m0.../s1
InChIKeyZHYGFNCTIWINEY-RXWCCANYSA-N
XLogP13.43
TPSA149.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.88
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?
The IUPAC name of [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride (CID 173019079) is [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride.
What is the SMILES notation for [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?
The canonical SMILES for [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCN(C)c1ccc(C(=O)N(C)CCCN(C)C(=O)CO[C@H]2Cc3ccccc3C23CCN(CC[C@]2(c4ccc(F)cc4)CN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CO2)CC3)cc1.Cl.Cl.Cl.
What is the InChIKey of [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?
The InChIKey is ZHYGFNCTIWINEY-RXWCCANYSA-N. The full InChI is InChI=1S/C73H83F7N8O8.3ClH/c1-81(34-12-20-65(89)83(3)42-43-85-37-29-60(30-38-85)88(69(93)94)63-19-11-9-17-61(63)51-14-6-5-7-15-51)59-27-21-52(22-28-59)67(91)84(4)36-13-35-82(2)66(90)48-95-64-46-53-16-8-10-18-62(53)70(64)31-39-86(40-32-70)41-33-71(55-23-25-58(74)26-24-55)49-87(50-96-71)68(92)54-44-56(72(75,76)77)47-57(45-54)73(78,79)80;;;/h5-11,14-19,21-28,44-45,47,60,64H,12-13,20,29-43,46,48-50H2,1-4H3,(H,93,94);3*1H/t64-,71+;;;/m0.../s1.
What are the key properties of [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride?
[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride has a molecular weight of 1442.88 g/mol, XLogP of 13.43, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]-N-methylanilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride is sourced from PubChem (CID 173019079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).