1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide

C18H20F2N2O3 — CID 90577622

IUPAC1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCC#CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H20F2N2O3/c1-13(23)22-9-6-14(7-10-22)18(24)21-8-2-3-11-25-17-5-4-15(19)12-16(17)20/h4-5,12,14H,6-11H2,1H3,(H,21,24)
InChIKeyMKSXCFKUNMILLW-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.72
Rot. Bonds4

About 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide

1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide (PubChem CID 90577622) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
PubChem CID90577622
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCC#CCOc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H20F2N2O3/c1-13(23)22-9-6-14(7-10-22)18(24)21-8-2-3-11-25-17-5-4-15(19)12-16(17)20/h4-5,12,14H,6-11H2,1H3,(H,21,24)
InChIKeyMKSXCFKUNMILLW-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478
2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
CID 90577572
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
3-cyclohexyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577641
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide (CID 90577622) is 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCC#CCOc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide?
The InChIKey is MKSXCFKUNMILLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-13(23)22-9-6-14(7-10-22)18(24)21-8-2-3-11-25-17-5-4-15(19)12-16(17)20/h4-5,12,14H,6-11H2,1H3,(H,21,24).
What are the key properties of 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide?
1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 90577622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).