bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate

C64H84F2N4O12 — CID 88593222

IUPACbis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]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(CC3CCOCC3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CC3CCOCC3)CC2)cc1
InChIInChI=1S/C64H84F2N4O12/c1-43(2)41-79-55-17-9-49(10-18-55)59(61(73)69(39-45-5-13-51(65)14-6-45)53-21-29-67(30-22-53)37-47-25-33-77-34-26-47)81-63(75)57(71)58(72)64(76)82-60(50-11-19-56(20-12-50)80-42-44(3)4)62(74)70(40-46-7-15-52(66)16-8-46)54-23-31-68(32-24-54)38-48-27-35-78-36-28-48/h5-20,43-44,47-48,53-54,57-60,71-72H,21-42H2,1-4H3
InChIKeyODVHDTWHXSDHGU-UHFFFAOYSA-N
MW1139.39 g/mol
LogP8.46
Rot. Bonds25

About bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate

bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate (PubChem CID 88593222) has the molecular formula C64H84F2N4O12 and a molecular weight of 1139.39 g/mol. Its IUPAC name is bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate
PubChem CID88593222
Molecular FormulaC64H84F2N4O12
Molecular Weight1139.39 g/mol
Exact Mass1138.61
IUPAC Namebis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]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(CC3CCOCC3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CC3CCOCC3)CC2)cc1
InChIInChI=1S/C64H84F2N4O12/c1-43(2)41-79-55-17-9-49(10-18-55)59(61(73)69(39-45-5-13-51(65)14-6-45)53-21-29-67(30-22-53)37-47-25-33-77-34-26-47)81-63(75)57(71)58(72)64(76)82-60(50-11-19-56(20-12-50)80-42-44(3)4)62(74)70(40-46-7-15-52(66)16-8-46)54-23-31-68(32-24-54)38-48-27-35-78-36-28-48/h5-20,43-44,47-48,53-54,57-60,71-72H,21-42H2,1-4H3
InChIKeyODVHDTWHXSDHGU-UHFFFAOYSA-N
XLogP8.46
TPSA177.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.39
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate?
The IUPAC name of 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) is bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]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(CC3CCOCC3)CC2)c2ccc(OCC(C)C)cc2)C(=O)N(Cc2ccc(F)cc2)C2CCN(CC3CCOCC3)CC2)cc1.
What is the InChIKey of bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate?
The InChIKey is ODVHDTWHXSDHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84F2N4O12/c1-43(2)41-79-55-17-9-49(10-18-55)59(61(73)69(39-45-5-13-51(65)14-6-45)53-21-29-67(30-22-53)37-47-25-33-77-34-26-47)81-63(75)57(71)58(72)64(76)82-60(50-11-19-56(20-12-50)80-42-44(3)4)62(74)70(40-46-7-15-52(66)16-8-46)54-23-31-68(32-24-54)38-48-27-35-78-36-28-48/h5-20,43-44,47-48,53-54,57-60,71-72H,21-42H2,1-4H3.
What are the key properties of bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate?
bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate has a molecular weight of 1139.39 g/mol, XLogP of 8.46, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4-fluorophenyl)methyl-[1-(oxan-4-ylmethyl)piperidin-4-yl]amino]-1-[4-(2-methylpropoxy)phenyl]-2-oxoethyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 88593222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).