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

C20H22F3N3O5S — CID 118614979

IUPAC4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILESCCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O5S/c1-4-12-10-25-16(9-15(12)20(21,22)23)26-18(28)19(2,29)11-32(30,31)14-7-5-13(6-8-14)17(27)24-3/h5-10,29H,4,11H2,1-3H3,(H,24,27)(H,25,26,28)/t19-/m0/s1
InChIKeySRACRGCMXOQEPZ-IBGZPJMESA-N
MW473.47 g/mol
LogP2.19
Rot. Bonds7

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

4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (PubChem CID 118614979) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
PubChem CID118614979
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
SMILESCCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O5S/c1-4-12-10-25-16(9-15(12)20(21,22)23)26-18(28)19(2,29)11-32(30,31)14-7-5-13(6-8-14)17(27)24-3/h5-10,29H,4,11H2,1-3H3,(H,24,27)(H,25,26,28)/t19-/m0/s1
InChIKeySRACRGCMXOQEPZ-IBGZPJMESA-N
XLogP2.19
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-2-fluoro-N-methylbenzamide
CID 118614982
4-[(2R)-3-[(5,6-dimethylpyrazin-2-yl)amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 129013560
(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
2-fluoro-4-[(2R)-2-hydroxy-3-[(5-isocyano-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 159677916
(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
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methylbenzamide
CID 47516564

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-N-methylbenzamide?
The IUPAC name of 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide (CID 118614979) is 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-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-N-methylbenzamide?
The canonical SMILES for 4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide is CCc1cnc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc(C(=O)NC)cc2)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-N-methylbenzamide?
The InChIKey is SRACRGCMXOQEPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-4-12-10-25-16(9-15(12)20(21,22)23)26-18(28)19(2,29)11-32(30,31)14-7-5-13(6-8-14)17(27)24-3/h5-10,29H,4,11H2,1-3H3,(H,24,27)(H,25,26,28)/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-N-methylbenzamide?
4-[(2R)-3-[[5-ethyl-4-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide has a molecular weight of 473.47 g/mol, XLogP of 2.19, 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-N-methylbenzamide is sourced from PubChem (CID 118614979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).