methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate

C21H29FN2O4 — CID 23723631

IUPACmethyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O4/c1-28-21(27)4-2-3-20(26)24-13-11-16(12-14-24)7-10-19(25)23-15-17-5-8-18(22)9-6-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,25)
InChIKeyVUOBEXPHGHECSL-UHFFFAOYSA-N
MW392.47 g/mol
LogP2.80
Rot. Bonds9

About methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate

methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 23723631) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID23723631
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Namemethyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O4/c1-28-21(27)4-2-3-20(26)24-13-11-16(12-14-24)7-10-19(25)23-15-17-5-8-18(22)9-6-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,25)
InChIKeyVUOBEXPHGHECSL-UHFFFAOYSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (CID 23723631) is methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is VUOBEXPHGHECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-28-21(27)4-2-3-20(26)24-13-11-16(12-14-24)7-10-19(25)23-15-17-5-8-18(22)9-6-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,25).
What are the key properties of methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 392.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 23723631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).