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

C35H25F6N3O5S2 — CID 19253512

IUPACN-[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
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5C(F)(F)F)C(=O)[C@@H]34)[C@H]12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C35H25F6N3O5S2/c36-34(37,38)18-8-2-4-10-20(18)42-23(45)14-49-22-12-6-1-7-15(22)24-25-16-13-17(28(25)50-30-29(24)51-33(48)43-30)27-26(16)31(46)44(32(27)47)21-11-5-3-9-19(21)35(39,40)41/h1-12,16-17,24-28H,13-14H2,(H,42,45)(H,43,48)/t16-,17-,24+,25-,26+,27+,28-/m1/s1
InChIKeyITWFOCKKXVLKJG-GHQCTKNTSA-N
MW745.72 g/mol
LogP7.17
Rot. Bonds6

About 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

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 (PubChem CID 19253512) has the molecular formula C35H25F6N3O5S2 and a molecular weight of 745.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID19253512
Molecular FormulaC35H25F6N3O5S2
Molecular Weight745.72 g/mol
Exact Mass745.11
IUPAC NameN-[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
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5C(F)(F)F)C(=O)[C@@H]34)[C@H]12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C35H25F6N3O5S2/c36-34(37,38)18-8-2-4-10-20(18)42-23(45)14-49-22-12-6-1-7-15(22)24-25-16-13-17(28(25)50-30-29(24)51-33(48)43-30)27-26(16)31(46)44(32(27)47)21-11-5-3-9-19(21)35(39,40)41/h1-12,16-17,24-28H,13-14H2,(H,42,45)(H,43,48)/t16-,17-,24+,25-,26+,27+,28-/m1/s1
InChIKeyITWFOCKKXVLKJG-GHQCTKNTSA-N
XLogP7.17
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 57.17
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-[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 with MolForge

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Related Compounds

N-naphthalen-1-yl-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 19253517
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
N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-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 43851478
3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid
CID 19255526
N-(4-methoxyphenyl)-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 19253511
4-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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 19255652
ethyl 2-[2-[(9S)-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]acetate
CID 78582155
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
2-[4-bromo-2-[(9S)-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]-N-phenylacetamide
CID 78580761
N-naphthalen-1-yl-2-[4-[(9S)-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 78580800
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-[2-ethoxy-4-[(1R,9S,11S)-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]-N-naphthalen-1-ylacetamide
CID 43851459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5C(F)(F)F)C(=O)[C@@H]34)[C@H]12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ITWFOCKKXVLKJG-GHQCTKNTSA-N. The full InChI is InChI=1S/C35H25F6N3O5S2/c36-34(37,38)18-8-2-4-10-20(18)42-23(45)14-49-22-12-6-1-7-15(22)24-25-16-13-17(28(25)50-30-29(24)51-33(48)43-30)27-26(16)31(46)44(32(27)47)21-11-5-3-9-19(21)35(39,40)41/h1-12,16-17,24-28H,13-14H2,(H,42,45)(H,43,48)/t16-,17-,24+,25-,26+,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 745.72 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19253512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).