methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate

C24H27FN2O4 — CID 24793455

IUPACmethyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H27FN2O4/c1-31-24(30)20-4-2-3-19(15-20)23(29)27-13-11-17(12-14-27)7-10-22(28)26-16-18-5-8-21(25)9-6-18/h2-6,8-9,15,17H,7,10-14,16H2,1H3,(H,26,28)
InChIKeyDUGLSXNYAZCZNE-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.56
Rot. Bonds7

About methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate

methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate (PubChem CID 24793455) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate
PubChem CID24793455
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Namemethyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H27FN2O4/c1-31-24(30)20-4-2-3-19(15-20)23(29)27-13-11-17(12-14-27)7-10-22(28)26-16-18-5-8-21(25)9-6-18/h2-6,8-9,15,17H,7,10-14,16H2,1H3,(H,26,28)
InChIKeyDUGLSXNYAZCZNE-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
3-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidine-1-carbonyl}-benzoic acid methyl ester
CID 44416832
3-[4-(3-Adamantan-1-yl-ureido)-piperidine-1-carbonyl]-benzoic acid methyl ester
CID 44416903
Methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
CID 44573578
Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
CID 72195505
N-cyclohexyl-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 1223159
3-cyano-N-[3-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]propyl]benzamide
CID 57403173
[3-[5-(4-Benzylpiperidin-1-yl)pentylcarbamoyl]phenyl]methyl nitrate
CID 156011077
[3-[4-(4-Benzylpiperidin-1-yl)butylcarbamoyl]phenyl]methyl nitrate
CID 156020695
[3-[2-(4-Benzylpiperidin-1-yl)ethylcarbamoyl]phenyl]methyl nitrate
CID 156020944
[3-[3-(4-Benzylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl nitrate
CID 156021903
methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
CID 164609428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate (CID 24793455) is methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate?
The InChIKey is DUGLSXNYAZCZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-31-24(30)20-4-2-3-19(15-20)23(29)27-13-11-17(12-14-27)7-10-22(28)26-16-18-5-8-21(25)9-6-18/h2-6,8-9,15,17H,7,10-14,16H2,1H3,(H,26,28).
What are the key properties of methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate?
methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate has a molecular weight of 426.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 24793455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).