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

C23H25F3N2O5 — CID 138688435

IUPAC3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)C(=O)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C23H25F3N2O5/c1-13-10-15(3-5-19(13)24)27-21(32)14-2-4-17(20(31)12-29)18(11-14)23(25,26)22(33)28-8-6-16(30)7-9-28/h2-5,10-11,16,20,29-31H,6-9,12H2,1H3,(H,27,32)
InChIKeyHQRJQSAEFNKAFT-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.49
Rot. Bonds6

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

3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 138688435) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID138688435
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)C(=O)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C23H25F3N2O5/c1-13-10-15(3-5-19(13)24)27-21(32)14-2-4-17(20(31)12-29)18(11-14)23(25,26)22(33)28-8-6-16(30)7-9-28/h2-5,10-11,16,20,29-31H,6-9,12H2,1H3,(H,27,32)
InChIKeyHQRJQSAEFNKAFT-UHFFFAOYSA-N
XLogP2.49
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid
CID 138688572
3-[2-(4-acetylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-4-[(1S)-1-hydroxypropyl]benzamide;3-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide;3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-4-[(1S)-1-hydroxypropyl]benzamide
CID 163961603
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-[(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
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
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547
[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
CID 159328676
3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 166970271
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)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
CID 159798289
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)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide (CID 138688435) is 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(C(O)CO)c(C(F)(F)C(=O)N3CCC(O)CC3)c2)ccc1F.
What is the InChIKey of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is HQRJQSAEFNKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-13-10-15(3-5-19(13)24)27-21(32)14-2-4-17(20(31)12-29)18(11-14)23(25,26)22(33)28-8-6-16(30)7-9-28/h2-5,10-11,16,20,29-31H,6-9,12H2,1H3,(H,27,32).
What are the key properties of 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide?
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 466.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 138688435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).