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

C30H36FN3O2S — CID 162665777

IUPACN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1cccs1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H36FN3O2S/c1-2-28(35)34(23-27-12-7-21-37-27)30(29(36)32-17-13-25-10-6-11-26(31)22-25)15-19-33(20-16-30)18-14-24-8-4-3-5-9-24/h3-12,21-22H,2,13-20,23H2,1H3,(H,32,36)
InChIKeyKGZJTWXEOYFPRZ-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.06
Rot. Bonds11

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

N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide (PubChem CID 162665777) has the molecular formula C30H36FN3O2S and a molecular weight of 521.70 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide
PubChem CID162665777
Molecular FormulaC30H36FN3O2S
Molecular Weight521.70 g/mol
Exact Mass521.25
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide
SMILESCCC(=O)N(Cc1cccs1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H36FN3O2S/c1-2-28(35)34(23-27-12-7-21-37-27)30(29(36)32-17-13-25-10-6-11-26(31)22-25)15-19-33(20-16-30)18-14-24-8-4-3-5-9-24/h3-12,21-22H,2,13-20,23H2,1H3,(H,32,36)
InChIKeyKGZJTWXEOYFPRZ-UHFFFAOYSA-N
XLogP5.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.06
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(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide (CID 162665777) is N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide is CCC(=O)N(Cc1cccs1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide?
The InChIKey is KGZJTWXEOYFPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2S/c1-2-28(35)34(23-27-12-7-21-37-27)30(29(36)32-17-13-25-10-6-11-26(31)22-25)15-19-33(20-16-30)18-14-24-8-4-3-5-9-24/h3-12,21-22H,2,13-20,23H2,1H3,(H,32,36).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1-(2-phenylethyl)-4-[propanoyl(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 5.06, 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(thiophen-2-ylmethyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 162665777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).