ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate

C24H28FN3O4 — CID 53057988

IUPACethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)C2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H28FN3O4/c1-3-32-23(30)18-5-4-6-21(15-18)26-22(29)16(2)17-11-13-28(14-12-17)24(31)27-20-9-7-19(25)8-10-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHKOXZOSDAXXPDK-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.52
Rot. Bonds6

About ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate

ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate (PubChem CID 53057988) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
PubChem CID53057988
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nameethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)C2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H28FN3O4/c1-3-32-23(30)18-5-4-6-21(15-18)26-22(29)16(2)17-11-13-28(14-12-17)24(31)27-20-9-7-19(25)8-10-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHKOXZOSDAXXPDK-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 95065357
4-[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95065481
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
4-[1-(2-chloroanilino)-1-oxopropan-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 53057970
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
N-(4-chlorophenyl)-4-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 95065411
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate (CID 53057988) is ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)C2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate?
The InChIKey is HKOXZOSDAXXPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-3-32-23(30)18-5-4-6-21(15-18)26-22(29)16(2)17-11-13-28(14-12-17)24(31)27-20-9-7-19(25)8-10-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate?
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate has a molecular weight of 441.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 53057988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).