N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide

C21H27FN2O4 — CID 166405629

IUPACN-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC2(c3ccc(OC)c(F)c3)CCOCC2)CC1
InChIInChI=1S/C21H27FN2O4/c1-3-19(25)24-10-6-15(7-11-24)20(26)23-21(8-12-28-13-9-21)16-4-5-18(27-2)17(22)14-16/h3-5,14-15H,1,6-13H2,2H3,(H,23,26)
InChIKeyJARGZQNKLPLQCZ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.38
Rot. Bonds5

About N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 166405629) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID166405629
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC NameN-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC2(c3ccc(OC)c(F)c3)CCOCC2)CC1
InChIInChI=1S/C21H27FN2O4/c1-3-19(25)24-10-6-15(7-11-24)20(26)23-21(8-12-28-13-9-21)16-4-5-18(27-2)17(22)14-16/h3-5,14-15H,1,6-13H2,2H3,(H,23,26)
InChIKeyJARGZQNKLPLQCZ-UHFFFAOYSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-fluorophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 139005167
N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 138997374
N-[[(1S)-3,3-difluorocyclohexyl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine
CID 164641030
4-(3-fluoro-4-methoxyphenyl)oxane-4-carbohydrazide
CID 116844569
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024
N-[1-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]cyclopentyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166410822
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166411028
N-(8-methoxy-4-oxo-2,3-dihydrochromen-3-yl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 167818858
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 166405629) is N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NC2(c3ccc(OC)c(F)c3)CCOCC2)CC1.
What is the InChIKey of N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is JARGZQNKLPLQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-3-19(25)24-10-6-15(7-11-24)20(26)23-21(8-12-28-13-9-21)16-4-5-18(27-2)17(22)14-16/h3-5,14-15H,1,6-13H2,2H3,(H,23,26).
What are the key properties of N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methoxyphenyl)oxan-4-yl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 166405629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).