bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate

C68H90F2N6O12 — CID 91385226

IUPACbis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
SMILESCCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)cc1
InChIInChI=1S/C68H90F2N6O12/c1-7-43-83-57-23-15-51(16-24-57)61(63(77)73(41-27-49-11-19-53(69)20-12-49)55-29-37-71(38-30-55)33-9-35-75-59(47(3)4)45-85-67(75)81)87-65(79)66(80)88-62(52-17-25-58(26-18-52)84-44-8-2)64(78)74(42-28-50-13-21-54(70)22-14-50)56-31-39-72(40-32-56)34-10-36-76-60(48(5)6)46-86-68(76)82/h11-26,47-48,55-56,59-62H,7-10,27-46H2,1-6H3
InChIKeyGOCPAUKDZIGGQX-UHFFFAOYSA-N
MW1221.49 g/mol
LogP10.22
Rot. Bonds30

About bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate

bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate (PubChem CID 91385226) has the molecular formula C68H90F2N6O12 and a molecular weight of 1221.49 g/mol. Its IUPAC name is bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
PubChem CID91385226
Molecular FormulaC68H90F2N6O12
Molecular Weight1221.49 g/mol
Exact Mass1220.66
IUPAC Namebis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
SMILESCCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)cc1
InChIInChI=1S/C68H90F2N6O12/c1-7-43-83-57-23-15-51(16-24-57)61(63(77)73(41-27-49-11-19-53(69)20-12-49)55-29-37-71(38-30-55)33-9-35-75-59(47(3)4)45-85-67(75)81)87-65(79)66(80)88-62(52-17-25-58(26-18-52)84-44-8-2)64(78)74(42-28-50-13-21-54(70)22-14-50)56-31-39-72(40-32-56)34-10-36-76-60(48(5)6)46-86-68(76)82/h11-26,47-48,55-56,59-62H,7-10,27-46H2,1-6H3
InChIKeyGOCPAUKDZIGGQX-UHFFFAOYSA-N
XLogP10.22
TPSA177.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.49
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate with MolForge

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Related Compounds

bis[2-[[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate
CID 88593008
bis[2-[[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] oxalate
CID 88593191
bis[2-[[1-[3-(1,3-dioxolan-2-yl)propyl]piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate
CID 88593240
bis[2-[(4-fluorophenyl)methyl-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]amino]-2-oxo-1-(4-propan-2-ylphenyl)ethyl] oxalate
CID 88593088
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2-methylbutanamide
CID 78853629
4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158
bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate
CID 88593222

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The IUPAC name of bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate (CID 91385226) is bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate.
What is the SMILES notation for bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The canonical SMILES for bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate is CCCOc1ccc(C(OC(=O)C(=O)OC(C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)c2ccc(OCCC)cc2)C(=O)N(CCc2ccc(F)cc2)C2CCN(CCCN3C(=O)OCC3C(C)C)CC2)cc1.
What is the InChIKey of bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
The InChIKey is GOCPAUKDZIGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90F2N6O12/c1-7-43-83-57-23-15-51(16-24-57)61(63(77)73(41-27-49-11-19-53(69)20-12-49)55-29-37-71(38-30-55)33-9-35-75-59(47(3)4)45-85-67(75)81)87-65(79)66(80)88-62(52-17-25-58(26-18-52)84-44-8-2)64(78)74(42-28-50-13-21-54(70)22-14-50)56-31-39-72(40-32-56)34-10-36-76-60(48(5)6)46-86-68(76)82/h11-26,47-48,55-56,59-62H,7-10,27-46H2,1-6H3.
What are the key properties of bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate?
bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate has a molecular weight of 1221.49 g/mol, XLogP of 10.22, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(4-fluorophenyl)ethyl-[1-[3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]piperidin-4-yl]amino]-2-oxo-1-(4-propoxyphenyl)ethyl] oxalate is sourced from PubChem (CID 91385226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).