(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C30H29F3N4O4S2 — CID 16636092

IUPAC(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
InChIInChI=1S/C30H29F3N4O4S2/c1-34(2)18-12-10-17(11-13-18)22-23-24(27(40)37(26(23)39)20-9-5-4-8-19(20)30(31,32)33)42-28-25(22)43-29(41)36(28)16-21(38)35-14-6-3-7-15-35/h4-5,8-13,22-24H,3,6-7,14-16H2,1-2H3/t22-,23?,24?/m1/s1
InChIKeyCGUKDMACEMFWDU-ZKMFCFPVSA-N
MW630.71 g/mol
LogP4.80
Rot. Bonds5

About (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16636092) has the molecular formula C30H29F3N4O4S2 and a molecular weight of 630.71 g/mol. Its IUPAC name is (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16636092
Molecular FormulaC30H29F3N4O4S2
Molecular Weight630.71 g/mol
Exact Mass630.16
IUPAC Name(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
InChIInChI=1S/C30H29F3N4O4S2/c1-34(2)18-12-10-17(11-13-18)22-23-24(27(40)37(26(23)39)20-9-5-4-8-19(20)30(31,32)33)42-28-25(22)43-29(41)36(28)16-21(38)35-14-6-3-7-15-35/h4-5,8-13,22-24H,3,6-7,14-16H2,1-2H3/t22-,23?,24?/m1/s1
InChIKeyCGUKDMACEMFWDU-ZKMFCFPVSA-N
XLogP4.80
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,8R,9R)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249479
11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43847166
(1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249480
(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-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 19249488
8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43848541
2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43848455
2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43848485
N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848680
ethyl 2-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 43848636
(8S)-8-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635815
(8S)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635305
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19248677

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16636092) is (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.
What is the InChIKey of (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is CGUKDMACEMFWDU-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H29F3N4O4S2/c1-34(2)18-12-10-17(11-13-18)22-23-24(27(40)37(26(23)39)20-9-5-4-8-19(20)30(31,32)33)42-28-25(22)43-29(41)36(28)16-21(38)35-14-6-3-7-15-35/h4-5,8-13,22-24H,3,6-7,14-16H2,1-2H3/t22-,23?,24?/m1/s1.
What are the key properties of (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 630.71 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[4-(dimethylamino)phenyl]-4-(2-oxo-2-piperidin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16636092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).