N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide

C33H40FN3O2 — CID 162663559

IUPACN-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1ccc(C)cc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C33H40FN3O2/c1-3-31(38)37(25-29-14-12-26(2)13-15-29)33(32(39)35-20-16-28-10-7-11-30(34)24-28)18-22-36(23-19-33)21-17-27-8-5-4-6-9-27/h4-15,24H,3,16-23,25H2,1-2H3,(H,35,39)
InChIKeyIRCOQIHJSJQISO-UHFFFAOYSA-N
MW529.70 g/mol
LogP5.31
Rot. Bonds11

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

N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 162663559) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID162663559
Molecular FormulaC33H40FN3O2
Molecular Weight529.70 g/mol
Exact Mass529.31
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1ccc(C)cc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C33H40FN3O2/c1-3-31(38)37(25-29-14-12-26(2)13-15-29)33(32(39)35-20-16-28-10-7-11-30(34)24-28)18-22-36(23-19-33)21-17-27-8-5-4-6-9-27/h4-15,24H,3,16-23,25H2,1-2H3,(H,35,39)
InChIKeyIRCOQIHJSJQISO-UHFFFAOYSA-N
XLogP5.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.31
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]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide (CID 162663559) is N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide is CCC(=O)N(Cc1ccc(C)cc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is IRCOQIHJSJQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-3-31(38)37(25-29-14-12-26(2)13-15-29)33(32(39)35-20-16-28-10-7-11-30(34)24-28)18-22-36(23-19-33)21-17-27-8-5-4-6-9-27/h4-15,24H,3,16-23,25H2,1-2H3,(H,35,39).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 529.70 g/mol, XLogP of 5.31, 11 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]-4-[(4-methylphenyl)methyl-propanoylamino]-1-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 162663559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).