N-(4-methylphenyl)-2-[3-[(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

C35H28F3N3O5S2 — CID 43851410

IUPACN-(4-methylphenyl)-2-[3-[(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
SMILESCc1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccccc5C(F)(F)F)C(=O)C43)c2)cc1
InChIInChI=1S/C35H28F3N3O5S2/c1-16-9-11-18(12-10-16)39-24(42)15-46-19-6-4-5-17(13-19)25-26-20-14-21(29(26)47-31-30(25)48-34(45)40-31)28-27(20)32(43)41(33(28)44)23-8-3-2-7-22(23)35(36,37)38/h2-13,20-21,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t20-,21-,25-,26?,27?,28?,29?/m1/s1
InChIKeyOYDQHSGPGFCWPC-SKRGYXOGSA-N
MW691.75 g/mol
LogP6.46
Rot. Bonds6

About N-(4-methylphenyl)-2-[3-[(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

N-(4-methylphenyl)-2-[3-[(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 (PubChem CID 43851410) has the molecular formula C35H28F3N3O5S2 and a molecular weight of 691.75 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-[(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.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-[(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
PubChem CID43851410
Molecular FormulaC35H28F3N3O5S2
Molecular Weight691.75 g/mol
Exact Mass691.14
IUPAC NameN-(4-methylphenyl)-2-[3-[(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
SMILESCc1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccccc5C(F)(F)F)C(=O)C43)c2)cc1
InChIInChI=1S/C35H28F3N3O5S2/c1-16-9-11-18(12-10-16)39-24(42)15-46-19-6-4-5-17(13-19)25-26-20-14-21(29(26)47-31-30(25)48-34(45)40-31)28-27(20)32(43)41(33(28)44)23-8-3-2-7-22(23)35(36,37)38/h2-13,20-21,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t20-,21-,25-,26?,27?,28?,29?/m1/s1
InChIKeyOYDQHSGPGFCWPC-SKRGYXOGSA-N
XLogP6.46
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.75
LogP ≤ 56.46
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-(4-methylphenyl)-2-[3-[(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 with MolForge

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Related Compounds

2-[3-[(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-(4-sulfamoylphenyl)acetamide
CID 78578561
N-phenyl-2-[3-[(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 43851030
N-(2-methylphenyl)-2-[3-[(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]acetamide
CID 78578727
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
2-[3-[(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-naphthalen-1-ylacetamide
CID 78578728
2-[3-[(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-(4-hydroxyphenyl)acetamide
CID 43851545
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
ethyl 4-[[2-[3-[(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]acetyl]amino]benzoate
CID 19253075
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
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
ethyl 4-[[2-[3-[(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]acetyl]amino]benzoate
CID 78580583
ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]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 43850781

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[3-[(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?
The IUPAC name of N-(4-methylphenyl)-2-[3-[(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 43851410) is N-(4-methylphenyl)-2-[3-[(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.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-[(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?
The canonical SMILES for N-(4-methylphenyl)-2-[3-[(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 is Cc1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccccc5C(F)(F)F)C(=O)C43)c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-[(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?
The InChIKey is OYDQHSGPGFCWPC-SKRGYXOGSA-N. The full InChI is InChI=1S/C35H28F3N3O5S2/c1-16-9-11-18(12-10-16)39-24(42)15-46-19-6-4-5-17(13-19)25-26-20-14-21(29(26)47-31-30(25)48-34(45)40-31)28-27(20)32(43)41(33(28)44)23-8-3-2-7-22(23)35(36,37)38/h2-13,20-21,25-29H,14-15H2,1H3,(H,39,42)(H,40,45)/t20-,21-,25-,26?,27?,28?,29?/m1/s1.
What are the key properties of N-(4-methylphenyl)-2-[3-[(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?
N-(4-methylphenyl)-2-[3-[(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 has a molecular weight of 691.75 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-[(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 is sourced from PubChem (CID 43851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).