methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate

C21H28F2N2O4 — CID 42240080

IUPACmethyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H28F2N2O4/c1-29-21(28)6-2-5-20(27)25-11-3-4-15(14-25)8-10-19(26)24-13-16-7-9-17(22)18(23)12-16/h7,9,12,15H,2-6,8,10-11,13-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyLVFMYFBNQZXJGZ-OAHLLOKOSA-N
MW410.46 g/mol
LogP2.94
Rot. Bonds9

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

methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 42240080) has the molecular formula C21H28F2N2O4 and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID42240080
Molecular FormulaC21H28F2N2O4
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Namemethyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H28F2N2O4/c1-29-21(28)6-2-5-20(27)25-11-3-4-15(14-25)8-10-19(26)24-13-16-7-9-17(22)18(23)12-16/h7,9,12,15H,2-6,8,10-11,13-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyLVFMYFBNQZXJGZ-OAHLLOKOSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate with MolForge

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Related Compounds

3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 42377501
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(2H-indazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 25284655
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42214289
methyl 5-oxo-5-[(3R)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459961
methyl 5-oxo-5-[(3S)-3-(2-phenylethyl)piperidin-1-yl]pentanoate
CID 42459965
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42395779
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
methyl 5-[(3R)-3-[3-(4-methoxy-2-methylanilino)-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42558129

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate (CID 42240080) is methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is LVFMYFBNQZXJGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28F2N2O4/c1-29-21(28)6-2-5-20(27)25-11-3-4-15(14-25)8-10-19(26)24-13-16-7-9-17(22)18(23)12-16/h7,9,12,15H,2-6,8,10-11,13-14H2,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate?
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 410.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 42240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).