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

C22H22F4N2O2 — CID 161284226

IUPAC3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1CCC(O)CC1)C(F)(F)c1cccc(C(=O)Nc2ccc(F)c(C)c2)c1F
InChIInChI=1S/C22H22F4N2O2/c1-13-12-15(6-7-19(13)23)27-21(30)17-4-3-5-18(20(17)24)22(25,26)14(2)28-10-8-16(29)9-11-28/h3-7,12,16,29H,2,8-11H2,1H3,(H,27,30)
InChIKeyZFLOASXARJBVSR-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.59
Rot. Bonds5

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

3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 161284226) has the molecular formula C22H22F4N2O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID161284226
Molecular FormulaC22H22F4N2O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1CCC(O)CC1)C(F)(F)c1cccc(C(=O)Nc2ccc(F)c(C)c2)c1F
InChIInChI=1S/C22H22F4N2O2/c1-13-12-15(6-7-19(13)23)27-21(30)17-4-3-5-18(20(17)24)22(25,26)14(2)28-10-8-16(29)9-11-28/h3-7,12,16,29H,2,8-11H2,1H3,(H,27,30)
InChIKeyZFLOASXARJBVSR-UHFFFAOYSA-N
XLogP4.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 161284226) is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is C=C(N1CCC(O)CC1)C(F)(F)c1cccc(C(=O)Nc2ccc(F)c(C)c2)c1F.
What is the InChIKey of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is ZFLOASXARJBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2/c1-13-12-15(6-7-19(13)23)27-21(30)17-4-3-5-18(20(17)24)22(25,26)14(2)28-10-8-16(29)9-11-28/h3-7,12,16,29H,2,8-11H2,1H3,(H,27,30).
What are the key properties of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 422.42 g/mol, XLogP of 4.59, 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]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 161284226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).