N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide

C26H27F2N3O2 — CID 66921350

IUPACN-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2nccc(CCN3CCC(C(=O)NC=Cc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C26H27F2N3O2/c1-33-22-3-5-25-23(17-22)18(6-11-29-25)8-13-31-14-9-19(10-15-31)26(32)30-12-7-20-16-21(27)2-4-24(20)28/h2-7,11-12,16-17,19H,8-10,13-15H2,1H3,(H,30,32)
InChIKeyPZZBYMAMJSAMLP-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide

N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide (PubChem CID 66921350) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
PubChem CID66921350
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2nccc(CCN3CCC(C(=O)NC=Cc4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C26H27F2N3O2/c1-33-22-3-5-25-23(17-22)18(6-11-29-25)8-13-31-14-9-19(10-15-31)26(32)30-12-7-20-16-21(27)2-4-24(20)28/h2-7,11-12,16-17,19H,8-10,13-15H2,1H3,(H,30,32)
InChIKeyPZZBYMAMJSAMLP-UHFFFAOYSA-N
XLogP4.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl] N-[2-(2,5-difluorophenyl)ethenyl]carbamate
CID 68569352
methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
CID 11352113
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 143159693
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
amino 3-fluoro-4-hydroxy-2-[(6-methoxyquinolin-4-yl)methyl]piperidine-1-carboxylate
CID 141328371
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
3-[(3R,4R)-1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174983
3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454965

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide (CID 66921350) is N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide is COc1ccc2nccc(CCN3CCC(C(=O)NC=Cc4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is PZZBYMAMJSAMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-33-22-3-5-25-23(17-22)18(6-11-29-25)8-13-31-14-9-19(10-15-31)26(32)30-12-7-20-16-21(27)2-4-24(20)28/h2-7,11-12,16-17,19H,8-10,13-15H2,1H3,(H,30,32).
What are the key properties of N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide?
N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 66921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).