2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

C25H31FN2O3 — CID 11495577

IUPAC2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OCC[18F])CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O3/c1-2-23(29)28(22-11-7-4-8-12-22)25(24(30)31-20-16-26)14-18-27(19-15-25)17-13-21-9-5-3-6-10-21/h3-12H,2,13-20H2,1H3/i26-1
InChIKeyHXUQCZUYPJRTII-KPVNRNJOSA-N
MW425.53 g/mol
LogP4.02
Rot. Bonds9

About 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate

2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 11495577) has the molecular formula C25H31FN2O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID11495577
Molecular FormulaC25H31FN2O3
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OCC[18F])CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O3/c1-2-23(29)28(22-11-7-4-8-12-22)25(24(30)31-20-16-26)14-18-27(19-15-25)17-13-21-9-5-3-6-10-21/h3-12H,2,13-20H2,1H3/i26-1
InChIKeyHXUQCZUYPJRTII-KPVNRNJOSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 11495577) is 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OCC[18F])CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is HXUQCZUYPJRTII-KPVNRNJOSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-2-23(29)28(22-11-7-4-8-12-22)25(24(30)31-20-16-26)14-18-27(19-15-25)17-13-21-9-5-3-6-10-21/h3-12H,2,13-20H2,1H3/i26-1.
What are the key properties of 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate?
2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 11495577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).