N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide

C34H26F3N3O5S2 — CID 43851340

IUPACN-[3-(trifluoromethyl)phenyl]-2-[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]acetamide
SMILESO=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H26F3N3O5S2/c35-34(36,37)16-7-6-8-17(13-16)38-23(41)15-45-22-12-5-4-11-19(22)24-25-20-14-21(28(25)46-30-29(24)47-33(44)39-30)27-26(20)31(42)40(32(27)43)18-9-2-1-3-10-18/h1-13,20-21,24-28H,14-15H2,(H,38,41)(H,39,44)/t20-,21-,24-,25?,26?,27?,28?/m1/s1
InChIKeyBVGAORPFNKWPFC-JXWAQTCDSA-N
MW677.73 g/mol
LogP6.15
Rot. Bonds6

About N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide

N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide (PubChem CID 43851340) has the molecular formula C34H26F3N3O5S2 and a molecular weight of 677.73 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-2-[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]acetamide
PubChem CID43851340
Molecular FormulaC34H26F3N3O5S2
Molecular Weight677.73 g/mol
Exact Mass677.13
IUPAC NameN-[3-(trifluoromethyl)phenyl]-2-[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]acetamide
SMILESO=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H26F3N3O5S2/c35-34(36,37)16-7-6-8-17(13-16)38-23(41)15-45-22-12-5-4-11-19(22)24-25-20-14-21(28(25)46-30-29(24)47-33(44)39-30)27-26(20)31(42)40(32(27)43)18-9-2-1-3-10-18/h1-13,20-21,24-28H,14-15H2,(H,38,41)(H,39,44)/t20-,21-,24-,25?,26?,27?,28?/m1/s1
InChIKeyBVGAORPFNKWPFC-JXWAQTCDSA-N
XLogP6.15
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 56.15
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 N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide with MolForge

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Related Compounds

N-phenyl-2-[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]acetamide
CID 19253376
2-[4-bromo-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-[3-(trifluoromethyl)phenyl]acetamide
CID 19253668
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
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
N-(3,4-dichlorophenyl)-2-[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]acetamide
CID 43851353
3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255898
2-[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-(3-methylphenyl)acetamide
CID 19253640
2-[2-[(1R,9S,11S)-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-(3-methylphenyl)acetamide
CID 43851600
2-[2-ethoxy-4-[(9S)-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-[3-(trifluoromethyl)phenyl]acetamide
CID 78581886
2-[4-bromo-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-phenylacetamide
CID 43851372
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide (CID 43851340) is N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide is O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide?
The InChIKey is BVGAORPFNKWPFC-JXWAQTCDSA-N. The full InChI is InChI=1S/C34H26F3N3O5S2/c35-34(36,37)16-7-6-8-17(13-16)38-23(41)15-45-22-12-5-4-11-19(22)24-25-20-14-21(28(25)46-30-29(24)47-33(44)39-30)27-26(20)31(42)40(32(27)43)18-9-2-1-3-10-18/h1-13,20-21,24-28H,14-15H2,(H,38,41)(H,39,44)/t20-,21-,24-,25?,26?,27?,28?/m1/s1.
What are the key properties of N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide?
N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide has a molecular weight of 677.73 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide is sourced from PubChem (CID 43851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).