2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide

C34H24ClF4N3O5S2 — CID 78579585

IUPAC2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C34H24ClF4N3O5S2/c35-14-5-10-22(47-13-23(43)40-21-4-2-1-3-20(21)34(37,38)39)17(11-14)24-25-18-12-19(28(25)48-30-29(24)49-33(46)41-30)27-26(18)31(44)42(32(27)45)16-8-6-15(36)7-9-16/h1-11,18-19,24-28H,12-13H2,(H,40,43)(H,41,46)
InChIKeyIRWGNRHHYWEJQF-UHFFFAOYSA-N
MW730.16 g/mol
LogP6.94
Rot. Bonds6

About 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide

2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 78579585) has the molecular formula C34H24ClF4N3O5S2 and a molecular weight of 730.16 g/mol. Its IUPAC name is 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID78579585
Molecular FormulaC34H24ClF4N3O5S2
Molecular Weight730.16 g/mol
Exact Mass729.08
IUPAC Name2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C34H24ClF4N3O5S2/c35-14-5-10-22(47-13-23(43)40-21-4-2-1-3-20(21)34(37,38)39)17(11-14)24-25-18-12-19(28(25)48-30-29(24)49-33(46)41-30)27-26(18)31(44)42(32(27)45)16-8-6-15(36)7-9-16/h1-11,18-19,24-28H,12-13H2,(H,40,43)(H,41,46)
InChIKeyIRWGNRHHYWEJQF-UHFFFAOYSA-N
XLogP6.94
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.16
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[4-chloro-2-[(9S)-14-(4-methoxyphenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 78581622
2-[4-bromo-2-[(1R,9S,11S)-14-(4-chlorophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 43850752
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-[(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-[2-[(9S)-14-(4-methylphenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 78581160
2-[4-chloro-2-[(9S)-14-(4-methylphenyl)-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-(2-methylphenyl)acetamide
CID 78581265
2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43850680
2-[4-[(9S)-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]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579579
2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 19253044
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 19252684
N-[2-(trifluoromethyl)phenyl]-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[2-(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 19253512
ethyl 4-[(9S)-9-[5-bromo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 78581343

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide (CID 78579585) is 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IRWGNRHHYWEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF4N3O5S2/c35-14-5-10-22(47-13-23(43)40-21-4-2-1-3-20(21)34(37,38)39)17(11-14)24-25-18-12-19(28(25)48-30-29(24)49-33(46)41-30)27-26(18)31(44)42(32(27)45)16-8-6-15(36)7-9-16/h1-11,18-19,24-28H,12-13H2,(H,40,43)(H,41,46).
What are the key properties of 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 730.16 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(9S)-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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).