N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide

C31H36FN3O2 — CID 162660301

IUPACN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H36FN3O2/c1-2-29(36)35(28-14-7-4-8-15-28)31(30(37)33-20-16-26-12-9-13-27(32)24-26)18-22-34(23-19-31)21-17-25-10-5-3-6-11-25/h3-15,24H,2,16-23H2,1H3,(H,33,37)
InChIKeyDYPOBDSHYLONBA-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.00
Rot. Bonds10

About N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide

N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide (PubChem CID 162660301) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide
PubChem CID162660301
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H36FN3O2/c1-2-29(36)35(28-14-7-4-8-15-28)31(30(37)33-20-16-26-12-9-13-27(32)24-26)18-22-34(23-19-31)21-17-25-10-5-3-6-11-25/h3-15,24H,2,16-23H2,1H3,(H,33,37)
InChIKeyDYPOBDSHYLONBA-UHFFFAOYSA-N
XLogP5.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide (CID 162660301) is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide is CCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide?
The InChIKey is DYPOBDSHYLONBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-2-29(36)35(28-14-7-4-8-15-28)31(30(37)33-20-16-26-12-9-13-27(32)24-26)18-22-34(23-19-31)21-17-25-10-5-3-6-11-25/h3-15,24H,2,16-23H2,1H3,(H,33,37).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide is sourced from PubChem (CID 162660301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).