methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate

C22H23FN2O4 — CID 42157752

IUPACmethyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H](CNC(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H23FN2O4/c1-29-22(28)18-6-4-17(5-7-18)21(27)25-12-2-3-15(14-25)13-24-20(26)16-8-10-19(23)11-9-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyJGUHSFJDWGIJMU-OAHLLOKOSA-N
MW398.43 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate

methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate (PubChem CID 42157752) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
PubChem CID42157752
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Namemethyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC[C@H](CNC(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H23FN2O4/c1-29-22(28)18-6-4-17(5-7-18)21(27)25-12-2-3-15(14-25)13-24-20(26)16-8-10-19(23)11-9-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,26)/t15-/m1/s1
InChIKeyJGUHSFJDWGIJMU-OAHLLOKOSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 24817518
N-[[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 24790363
4-fluoro-N-[[(3R)-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl]benzamide
CID 25481314
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635
4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
N-[[1-(2-cyclohexylacetyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 45208544
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
N-[[(3R)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 26323586
(2S)-N-[[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649814

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate (CID 42157752) is methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC[C@H](CNC(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate?
The InChIKey is JGUHSFJDWGIJMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-29-22(28)18-6-4-17(5-7-18)21(27)25-12-2-3-15(14-25)13-24-20(26)16-8-10-19(23)11-9-16/h4-11,15H,2-3,12-14H2,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate?
methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate has a molecular weight of 398.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 42157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).