2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide

C34H25ClF3N3O6S2 — CID 78581639

IUPAC2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C34)C12)Nc1ccc(O)cc1
InChIInChI=1S/C34H25ClF3N3O6S2/c35-15-4-9-22(47-13-23(43)39-16-5-7-18(42)8-6-16)19(11-15)24-25-20-12-21(28(25)48-30-29(24)49-33(46)40-30)27-26(20)31(44)41(32(27)45)17-3-1-2-14(10-17)34(36,37)38/h1-11,20-21,24-28,42H,12-13H2,(H,39,43)(H,40,46)
InChIKeyGOJJEOORHUHRGL-UHFFFAOYSA-N
MW728.17 g/mol
LogP6.51
Rot. Bonds6

About 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide

2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 78581639) has the molecular formula C34H25ClF3N3O6S2 and a molecular weight of 728.17 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
PubChem CID78581639
Molecular FormulaC34H25ClF3N3O6S2
Molecular Weight728.17 g/mol
Exact Mass727.08
IUPAC Name2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C34)C12)Nc1ccc(O)cc1
InChIInChI=1S/C34H25ClF3N3O6S2/c35-15-4-9-22(47-13-23(43)39-16-5-7-18(42)8-6-16)19(11-15)24-25-20-12-21(28(25)48-30-29(24)49-33(46)40-30)27-26(20)31(44)41(32(27)45)17-3-1-2-14(10-17)34(36,37)38/h1-11,20-21,24-28,42H,12-13H2,(H,39,43)(H,40,46)
InChIKeyGOJJEOORHUHRGL-UHFFFAOYSA-N
XLogP6.51
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.17
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 19253159
N-(4-chlorophenyl)-2-[2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78581192
2-[4-chloro-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 43851357
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78579850
2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19253649
2-[4-chloro-2-[(9S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581598
N-(4-hydroxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253063
(1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250807
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19253166
N-(4-chlorophenyl)-2-[3-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582057
2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 19253403
N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851090

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide (CID 78581639) is 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide is O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C34)C12)Nc1ccc(O)cc1.
What is the InChIKey of 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is GOJJEOORHUHRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClF3N3O6S2/c35-15-4-9-22(47-13-23(43)39-16-5-7-18(42)8-6-16)19(11-15)24-25-20-12-21(28(25)48-30-29(24)49-33(46)40-30)27-26(20)31(44)41(32(27)45)17-3-1-2-14(10-17)34(36,37)38/h1-11,20-21,24-28,42H,12-13H2,(H,39,43)(H,40,46).
What are the key properties of 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide?
2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 728.17 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 78581639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).