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

C20H27FN2O4 — CID 23723487

IUPACmethyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O4/c1-27-20(26)9-8-19(25)23-12-10-15(11-13-23)4-7-18(24)22-14-16-2-5-17(21)6-3-16/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,24)
InChIKeyZOTDPPAWOYGHNB-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.41
Rot. Bonds8

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

methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 23723487) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID23723487
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Namemethyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O4/c1-27-20(26)9-8-19(25)23-12-10-15(11-13-23)4-7-18(24)22-14-16-2-5-17(21)6-3-16/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,24)
InChIKeyZOTDPPAWOYGHNB-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate (CID 23723487) is methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is ZOTDPPAWOYGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-27-20(26)9-8-19(25)23-12-10-15(11-13-23)4-7-18(24)22-14-16-2-5-17(21)6-3-16/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,24).
What are the key properties of methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 378.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 23723487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).