4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide

C20H21F4N3O5S — CID 118614982

IUPAC4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O5S/c1-4-11-9-26-16(8-14(11)20(22,23)24)27-18(29)19(2,30)10-33(31,32)12-5-6-13(15(21)7-12)17(28)25-3/h5-9,30H,4,10H2,1-3H3,(H,25,28)(H,26,27,29)/t19-/m0/s1
InChIKeyZMHOKGFNSJEPMA-IBGZPJMESA-N
MW491.46 g/mol
LogP2.32
Rot. Bonds7

About 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide

4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide (PubChem CID 118614982) has the molecular formula C20H21F4N3O5S and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide
PubChem CID118614982
Molecular FormulaC20H21F4N3O5S
Molecular Weight491.46 g/mol
Exact Mass491.11
IUPAC Name4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O5S/c1-4-11-9-26-16(8-14(11)20(22,23)24)27-18(29)19(2,30)10-33(31,32)12-5-6-13(15(21)7-12)17(28)25-3/h5-9,30H,4,10H2,1-3H3,(H,25,28)(H,26,27,29)/t19-/m0/s1
InChIKeyZMHOKGFNSJEPMA-IBGZPJMESA-N
XLogP2.32
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 118614979
2-fluoro-4-[(2R)-2-hydroxy-3-[(5-isocyano-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 159677916
2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 149020761
(2R)-N-[6-ethyl-5-(trifluoromethyl)pyridazin-3-yl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614918
(2R)-N-[6-ethyl-5-(trifluoromethyl)-3-pyridinyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614965
4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide
CID 144981998
4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 129013560
(2R)-2-hydroxy-N-(5-isocyano-4-methyl-2-pyridinyl)-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 149294243
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 118614924
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide (CID 118614982) is 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide is CCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)c(F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The InChIKey is ZMHOKGFNSJEPMA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F4N3O5S/c1-4-11-9-26-16(8-14(11)20(22,23)24)27-18(29)19(2,30)10-33(31,32)12-5-6-13(15(21)7-12)17(28)25-3/h5-9,30H,4,10H2,1-3H3,(H,25,28)(H,26,27,29)/t19-/m0/s1.
What are the key properties of 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide?
4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide has a molecular weight of 491.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 118614982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).