cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane

C45H54BrCsF6N6O16 — CID 162093360

IUPACcesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane
SMILESC.C.C1CCOC1.CC(=O)Nc1ccc(O)cc1.CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=CO[O-].[Cs+]
InChIInChI=1S/C19H18F3N3O6.C11H10BrF3N2O4.C8H9NO2.C4H8O.CH2O3.2CH4.Cs/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22;1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15;1-6(10)9-7-2-4-8(11)5-3-7;1-2-4-5-3-1;2-1-4-3;;;/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27);2-4,19H,5H2,1H3,(H,16,18);2-5,11H,1H3,(H,9,10);1-4H2;1,3H;2*1H4;/q;;;;;;;+1/p-1/t18-;10-;;;;;;/m00....../s1
InChIKeyZDXJNDQWQRTMCV-YTCNHVSZSA-M
MW1261.75 g/mol
LogP4.90
Rot. Bonds13

About cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane

cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane (PubChem CID 162093360) has the molecular formula C45H54BrCsF6N6O16 and a molecular weight of 1261.75 g/mol. Its IUPAC name is cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane.

Molecular Properties

Compound Namecesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane
PubChem CID162093360
Molecular FormulaC45H54BrCsF6N6O16
Molecular Weight1261.75 g/mol
Exact Mass1260.17
IUPAC Namecesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane
SMILESC.C.C1CCOC1.CC(=O)Nc1ccc(O)cc1.CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=CO[O-].[Cs+]
InChIInChI=1S/C19H18F3N3O6.C11H10BrF3N2O4.C8H9NO2.C4H8O.CH2O3.2CH4.Cs/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22;1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15;1-6(10)9-7-2-4-8(11)5-3-7;1-2-4-5-3-1;2-1-4-3;;;/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27);2-4,19H,5H2,1H3,(H,16,18);2-5,11H,1H3,(H,9,10);1-4H2;1,3H;2*1H4;/q;;;;;;;+1/p-1/t18-;10-;;;;;;/m00....../s1
InChIKeyZDXJNDQWQRTMCV-YTCNHVSZSA-M
XLogP4.90
TPSA331.19 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.75
LogP ≤ 54.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane with MolForge

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Related Compounds

(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;vanadium
CID 161424128
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
CID 91594581
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
dipotassium;(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;4-fluorophenol;(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;hydride;oxido formate
CID 159898600
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143142158
CID 53376966
CID 53376966
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286

Frequently Asked Questions

What is the IUPAC name of cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane?
The IUPAC name of cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane (CID 162093360) is cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane.
What is the SMILES notation for cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane?
The canonical SMILES for cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane is C.C.C1CCOC1.CC(=O)Nc1ccc(O)cc1.CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=CO[O-].[Cs+].
What is the InChIKey of cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane?
The InChIKey is ZDXJNDQWQRTMCV-YTCNHVSZSA-M. The full InChI is InChI=1S/C19H18F3N3O6.C11H10BrF3N2O4.C8H9NO2.C4H8O.CH2O3.2CH4.Cs/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22;1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15;1-6(10)9-7-2-4-8(11)5-3-7;1-2-4-5-3-1;2-1-4-3;;;/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27);2-4,19H,5H2,1H3,(H,16,18);2-5,11H,1H3,(H,9,10);1-4H2;1,3H;2*1H4;/q;;;;;;;+1/p-1/t18-;10-;;;;;;/m00....../s1.
What are the key properties of cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane?
cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane has a molecular weight of 1261.75 g/mol, XLogP of 4.90, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;methane;oxido formate;oxolane is sourced from PubChem (CID 162093360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).