3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide

C19H17F5N2O3 — CID 157104403

IUPAC3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESC[C@H](CO)CNC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C19H17F5N2O3/c1-10(9-27)8-25-18(29)19(23,24)13-6-11(2-4-14(13)20)17(28)26-12-3-5-15(21)16(22)7-12/h2-7,10,27H,8-9H2,1H3,(H,25,29)(H,26,28)/t10-/m0/s1
InChIKeyOTRLRDRROZVPON-JTQLQIEISA-N
MW416.35 g/mol
LogP3.19
Rot. Bonds7

About 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide

3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide (PubChem CID 157104403) has the molecular formula C19H17F5N2O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
PubChem CID157104403
Molecular FormulaC19H17F5N2O3
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Name3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
SMILESC[C@H](CO)CNC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F
InChIInChI=1S/C19H17F5N2O3/c1-10(9-27)8-25-18(29)19(23,24)13-6-11(2-4-14(13)20)17(28)26-12-3-5-15(21)16(22)7-12/h2-7,10,27H,8-9H2,1H3,(H,25,29)(H,26,28)/t10-/m0/s1
InChIKeyOTRLRDRROZVPON-JTQLQIEISA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide with MolForge

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Related Compounds

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
1-N-(3,4-difluorophenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043255
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid
CID 138688572
N-(3,4-difluorophenyl)-3-[2-(1,4-dioxan-2-ylmethylamino)-1,1-difluoroprop-2-enyl]-4-fluorobenzamide
CID 160616112
4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 48846340
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
N-(3,4-difluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 9165699
1-N-(3,4-difluorophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048473
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The IUPAC name of 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide (CID 157104403) is 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide is C[C@H](CO)CNC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F.
What is the InChIKey of 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?
The InChIKey is OTRLRDRROZVPON-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17F5N2O3/c1-10(9-27)8-25-18(29)19(23,24)13-6-11(2-4-14(13)20)17(28)26-12-3-5-15(21)16(22)7-12/h2-7,10,27H,8-9H2,1H3,(H,25,29)(H,26,28)/t10-/m0/s1.
What are the key properties of 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide?
3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide has a molecular weight of 416.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide is sourced from PubChem (CID 157104403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).