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

C64H84F2N4O14 — CID 88593240

IUPACbis[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
SMILESCC(C)COc1ccc(C(OC(=O)C(O)C(O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)cc1
InChIInChI=1S/C64H84F2N4O14/c1-43(2)41-81-53-21-13-47(14-22-53)59(61(73)69(39-45-9-17-49(65)18-10-45)51-25-31-67(32-26-51)29-5-7-55-77-35-36-78-55)83-63(75)57(71)58(72)64(76)84-60(48-15-23-54(24-16-48)82-42-44(3)4)62(74)70(40-46-11-19-50(66)20-12-46)52-27-33-68(34-28-52)30-6-8-56-79-37-38-80-56/h9-24,43-44,51-52,55-60,71-72H,5-8,25-42H2,1-4H3
InChIKeyKEJWYPFCXNSZNQ-UHFFFAOYSA-N
MW1171.39 g/mol
LogP7.92
Rot. Bonds29

About 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

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 (PubChem CID 88593240) has the molecular formula C64H84F2N4O14 and a molecular weight of 1171.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[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
PubChem CID88593240
Molecular FormulaC64H84F2N4O14
Molecular Weight1171.39 g/mol
Exact Mass1170.60
IUPAC Namebis[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
SMILESCC(C)COc1ccc(C(OC(=O)C(O)C(O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)cc1
InChIInChI=1S/C64H84F2N4O14/c1-43(2)41-81-53-21-13-47(14-22-53)59(61(73)69(39-45-9-17-49(65)18-10-45)51-25-31-67(32-26-51)29-5-7-55-77-35-36-78-55)83-63(75)57(71)58(72)64(76)84-60(48-15-23-54(24-16-48)82-42-44(3)4)62(74)70(40-46-11-19-50(66)20-12-46)52-27-33-68(34-28-52)30-6-8-56-79-37-38-80-56/h9-24,43-44,51-52,55-60,71-72H,5-8,25-42H2,1-4H3
InChIKeyKEJWYPFCXNSZNQ-UHFFFAOYSA-N
XLogP7.92
TPSA195.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.39
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COc1ccc(C(OC(=O)C(O)C(O)C(=O)OC(C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CCCC3OCCO3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is KEJWYPFCXNSZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84F2N4O14/c1-43(2)41-81-53-21-13-47(14-22-53)59(61(73)69(39-45-9-17-49(65)18-10-45)51-25-31-67(32-26-51)29-5-7-55-77-35-36-78-55)83-63(75)57(71)58(72)64(76)84-60(48-15-23-54(24-16-48)82-42-44(3)4)62(74)70(40-46-11-19-50(66)20-12-46)52-27-33-68(34-28-52)30-6-8-56-79-37-38-80-56/h9-24,43-44,51-52,55-60,71-72H,5-8,25-42H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1171.39 g/mol, XLogP of 7.92, 29 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88593240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).