(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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

C34H26ClF3N2O4S2 — CID 43849676

IUPAC(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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
SMILESCc1ccccc1COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C34H26ClF3N2O4S2/c1-15-6-2-3-7-16(15)14-44-23-11-10-17(35)12-18(23)24-25-19-13-20(28(25)45-30-29(24)46-33(43)39-30)27-26(19)31(41)40(32(27)42)22-9-5-4-8-21(22)34(36,37)38/h2-12,19-20,24-28H,13-14H2,1H3,(H,39,43)/t19-,20-,24?,25?,26?,27?,28?/m1/s1
InChIKeyLOXALJPZIKULLC-RJPLWOHGSA-N
MW683.17 g/mol
LogP7.67
Rot. Bonds5

About (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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

(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 (PubChem CID 43849676) has the molecular formula C34H26ClF3N2O4S2 and a molecular weight of 683.17 g/mol. Its IUPAC name is (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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.

Molecular Properties

Compound Name(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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
PubChem CID43849676
Molecular FormulaC34H26ClF3N2O4S2
Molecular Weight683.17 g/mol
Exact Mass682.10
IUPAC Name(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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
SMILESCc1ccccc1COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21
InChIInChI=1S/C34H26ClF3N2O4S2/c1-15-6-2-3-7-16(15)14-44-23-11-10-17(35)12-18(23)24-25-19-13-20(28(25)45-30-29(24)46-33(43)39-30)27-26(19)31(41)40(32(27)42)22-9-5-4-8-21(22)34(36,37)38/h2-12,19-20,24-28H,13-14H2,1H3,(H,39,43)/t19-,20-,24?,25?,26?,27?,28?/m1/s1
InChIKeyLOXALJPZIKULLC-RJPLWOHGSA-N
XLogP7.67
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.17
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 with MolForge

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Related Compounds

(9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(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 78579435
2-[4-chloro-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-(3-methylphenyl)acetamide
CID 78580661
(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(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 19250990
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]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 19251063
(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849714
(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-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 43849614
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251040
(1R,11S)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849690
(1R,2R,9R,10S,11S,12S,16R)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251049
(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251756
(1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849699
(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-14-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 19250916

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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?
The IUPAC name of (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 43849676) is (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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.
What is the SMILES notation for (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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?
The canonical SMILES for (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 is Cc1ccccc1COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21.
What is the InChIKey of (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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?
The InChIKey is LOXALJPZIKULLC-RJPLWOHGSA-N. The full InChI is InChI=1S/C34H26ClF3N2O4S2/c1-15-6-2-3-7-16(15)14-44-23-11-10-17(35)12-18(23)24-25-19-13-20(28(25)45-30-29(24)46-33(43)39-30)27-26(19)31(41)40(32(27)42)22-9-5-4-8-21(22)34(36,37)38/h2-12,19-20,24-28H,13-14H2,1H3,(H,39,43)/t19-,20-,24?,25?,26?,27?,28?/m1/s1.
What are the key properties of (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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?
(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 has a molecular weight of 683.17 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(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 is sourced from PubChem (CID 43849676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).