3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide

C22H19F4N3O2 — CID 159798289

IUPAC3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=C)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C22H19F4N3O2/c1-13(29-9-7-16(30)8-10-29)22(25,26)17-11-14(3-5-18(17)23)21(31)28-15-4-6-19(24)20(12-15)27-2/h3-6,11-12,16,30H,1,7-10H2,(H,28,31)
InChIKeyRFRDXACYHVVSCW-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.83
Rot. Bonds5

About 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide

3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide (PubChem CID 159798289) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
PubChem CID159798289
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=C)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C22H19F4N3O2/c1-13(29-9-7-16(30)8-10-29)22(25,26)17-11-14(3-5-18(17)23)21(31)28-15-4-6-19(24)20(12-15)27-2/h3-6,11-12,16,30H,1,7-10H2,(H,28,31)
InChIKeyRFRDXACYHVVSCW-UHFFFAOYSA-N
XLogP4.83
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 123891124
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 161284226
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302775
3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 159536228
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 123478458
N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide
CID 160616112
3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
CID 142605744

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide (CID 159798289) is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide is [C-]#[N+]c1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=C)N3CCC(O)CC3)c2)ccc1F.
What is the InChIKey of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?
The InChIKey is RFRDXACYHVVSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2/c1-13(29-9-7-16(30)8-10-29)22(25,26)17-11-14(3-5-18(17)23)21(31)28-15-4-6-19(24)20(12-15)27-2/h3-6,11-12,16,30H,1,7-10H2,(H,28,31).
What are the key properties of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide?
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide has a molecular weight of 433.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide is sourced from PubChem (CID 159798289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).