N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide

C31H37FN4O2 — CID 162665352

IUPACN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1ccncc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H37FN4O2/c1-2-29(37)36(24-27-11-17-33-18-12-27)31(30(38)34-19-13-26-9-6-10-28(32)23-26)15-21-35(22-16-31)20-14-25-7-4-3-5-8-25/h3-12,17-18,23H,2,13-16,19-22,24H2,1H3,(H,34,38)
InChIKeyIXLXXVIBWLEJIG-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.40
Rot. Bonds11

About N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide

N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide (PubChem CID 162665352) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide
PubChem CID162665352
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1ccncc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C31H37FN4O2/c1-2-29(37)36(24-27-11-17-33-18-12-27)31(30(38)34-19-13-26-9-6-10-28(32)23-26)15-21-35(22-16-31)20-14-25-7-4-3-5-8-25/h3-12,17-18,23H,2,13-16,19-22,24H2,1H3,(H,34,38)
InChIKeyIXLXXVIBWLEJIG-UHFFFAOYSA-N
XLogP4.40
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide (CID 162665352) is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide is CCC(=O)N(Cc1ccncc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide?
The InChIKey is IXLXXVIBWLEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-2-29(37)36(24-27-11-17-33-18-12-27)31(30(38)34-19-13-26-9-6-10-28(32)23-26)15-21-35(22-16-31)20-14-25-7-4-3-5-8-25/h3-12,17-18,23H,2,13-16,19-22,24H2,1H3,(H,34,38).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(pyridin-4-ylmethyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 162665352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).