[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

C23H25FN2O4 — CID 108927030

IUPAC[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN2O4/c1-16(27)30-21-4-2-3-19(14-21)23(29)26-11-9-18(10-12-26)15-25-22(28)13-17-5-7-20(24)8-6-17/h2-8,14,18H,9-13,15H2,1H3,(H,25,28)
InChIKeyOCIUBERYDIQCPX-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.96
Rot. Bonds6

About [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927030) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927030
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN2O4/c1-16(27)30-21-4-2-3-19(14-21)23(29)26-11-9-18(10-12-26)15-25-22(28)13-17-5-7-20(24)8-6-17/h2-8,14,18H,9-13,15H2,1H3,(H,25,28)
InChIKeyOCIUBERYDIQCPX-UHFFFAOYSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927286
[3-[4-[[3-(2-fluorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927294
[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927338
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927224
[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927328
[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927382
[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927094
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927064

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927030) is [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is OCIUBERYDIQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-16(27)30-21-4-2-3-19(14-21)23(29)26-11-9-18(10-12-26)15-25-22(28)13-17-5-7-20(24)8-6-17/h2-8,14,18H,9-13,15H2,1H3,(H,25,28).
What are the key properties of [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 412.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).