4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C36H38F3N5O5S — CID 158139948

IUPAC4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCSc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cc1.O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O3.C18H20N2O2S/c19-18(20,21)11-27-16-6-3-13(9-23-16)17(25)24-14-4-1-12(2-5-14)15-10-22-7-8-26-15;1-23-16-8-4-14(5-9-16)18(21)20-15-6-2-13(3-7-15)17-12-19-10-11-22-17/h1-6,9,15,22H,7-8,10-11H2,(H,24,25);2-9,17,19H,10-12H2,1H3,(H,20,21)/t15-;17-/m01/s1
InChIKeyFTUTWPWGAILLPD-GAGFFOFPSA-N
MW709.79 g/mol
LogP6.26
Rot. Bonds9

About 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 158139948) has the molecular formula C36H38F3N5O5S and a molecular weight of 709.79 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID158139948
Molecular FormulaC36H38F3N5O5S
Molecular Weight709.79 g/mol
Exact Mass709.25
IUPAC Name4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCSc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cc1.O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O3.C18H20N2O2S/c19-18(20,21)11-27-16-6-3-13(9-23-16)17(25)24-14-4-1-12(2-5-14)15-10-22-7-8-26-15;1-23-16-8-4-14(5-9-16)18(21)20-15-6-2-13(3-7-15)17-12-19-10-11-22-17/h1-6,9,15,22H,7-8,10-11H2,(H,24,25);2-9,17,19H,10-12H2,1H3,(H,20,21)/t15-;17-/m01/s1
InChIKeyFTUTWPWGAILLPD-GAGFFOFPSA-N
XLogP6.26
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(2S)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56836056
N-(4-morpholin-2-ylphenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66705789
6-ethoxy-N-(4-morpholin-2-ylphenyl)pyridine-3-carboxamide
CID 67238785
N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 67240475
N-(4-morpholin-2-ylphenyl)-6-(oxan-4-yloxy)pyridine-3-carboxamide
CID 67241915
6-ethoxy-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 71086744
6-ethoxy-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 71086834
6-ethoxy-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 71086945
US9663530, Example 13
CID 118541750
5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]pyridine-3-carboxamide
CID 16665457
Methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
CID 42629341
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 42630298

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 158139948) is 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CSc1ccc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cc1.O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is FTUTWPWGAILLPD-GAGFFOFPSA-N. The full InChI is InChI=1S/C18H18F3N3O3.C18H20N2O2S/c19-18(20,21)11-27-16-6-3-13(9-23-16)17(25)24-14-4-1-12(2-5-14)15-10-22-7-8-26-15;1-23-16-8-4-14(5-9-16)18(21)20-15-6-2-13(3-7-15)17-12-19-10-11-22-17/h1-6,9,15,22H,7-8,10-11H2,(H,24,25);2-9,17,19H,10-12H2,1H3,(H,20,21)/t15-;17-/m01/s1.
What are the key properties of 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 709.79 g/mol, XLogP of 6.26, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;N-[4-[(2R)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 158139948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).