4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide

C21H20ClF3N2O4 — CID 139302775

IUPAC4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC[C@@H](O)[C@@H](O)C3)c2)ccc1F
InChIInChI=1S/C21H20ClF3N2O4/c1-11-8-13(3-5-16(11)23)26-19(30)12-2-4-15(22)14(9-12)21(24,25)20(31)27-7-6-17(28)18(29)10-27/h2-5,8-9,17-18,28-29H,6-7,10H2,1H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyLHSRQFMTEGSVOC-MSOLQXFVSA-N
MW456.85 g/mol
LogP3.09
Rot. Bonds4

About 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide

4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 139302775) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID139302775
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC[C@@H](O)[C@@H](O)C3)c2)ccc1F
InChIInChI=1S/C21H20ClF3N2O4/c1-11-8-13(3-5-16(11)23)26-19(30)12-2-4-15(22)14(9-12)21(24,25)20(31)27-7-6-17(28)18(29)10-27/h2-5,8-9,17-18,28-29H,6-7,10H2,1H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyLHSRQFMTEGSVOC-MSOLQXFVSA-N
XLogP3.09
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547
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
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
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
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-[(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-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302369
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
2-[1,1-difluoro-2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 161020207
[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-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 163780303

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide (CID 139302775) is 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC[C@@H](O)[C@@H](O)C3)c2)ccc1F.
What is the InChIKey of 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is LHSRQFMTEGSVOC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-11-8-13(3-5-16(11)23)26-19(30)12-2-4-15(22)14(9-12)21(24,25)20(31)27-7-6-17(28)18(29)10-27/h2-5,8-9,17-18,28-29H,6-7,10H2,1H3,(H,26,30)/t17-,18+/m1/s1.
What are the key properties of 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 456.85 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 139302775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).