(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C33H33F3N8O4S — CID 131909867

IUPAC(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H33F3N8O4S/c1-18(2)27-30(47)38-24(12-19-6-4-3-5-7-19)28(45)37-14-22-15-44(42-41-22)23-13-26(29(46)40-27)43(16-23)32(48)25-17-49-31(39-25)20-8-10-21(11-9-20)33(34,35)36/h3-11,15,17-18,23-24,26-27H,12-14,16H2,1-2H3,(H,37,45)(H,38,47)(H,40,46)/t23-,24+,26-,27-/m0/s1
InChIKeyVFOASYIGTGDFHJ-FLABLRJTSA-N
MW694.74 g/mol
LogP3.37
Rot. Bonds5

About (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131909867) has the molecular formula C33H33F3N8O4S and a molecular weight of 694.74 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
PubChem CID131909867
Molecular FormulaC33H33F3N8O4S
Molecular Weight694.74 g/mol
Exact Mass694.23
IUPAC Name(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H33F3N8O4S/c1-18(2)27-30(47)38-24(12-19-6-4-3-5-7-19)28(45)37-14-22-15-44(42-41-22)23-13-26(29(46)40-27)43(16-23)32(48)25-17-49-31(39-25)20-8-10-21(11-9-20)33(34,35)36/h3-11,15,17-18,23-24,26-27H,12-14,16H2,1-2H3,(H,37,45)(H,38,47)(H,40,46)/t23-,24+,26-,27-/m0/s1
InChIKeyVFOASYIGTGDFHJ-FLABLRJTSA-N
XLogP3.37
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.74
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131909867) is (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The InChIKey is VFOASYIGTGDFHJ-FLABLRJTSA-N. The full InChI is InChI=1S/C33H33F3N8O4S/c1-18(2)27-30(47)38-24(12-19-6-4-3-5-7-19)28(45)37-14-22-15-44(42-41-22)23-13-26(29(46)40-27)43(16-23)32(48)25-17-49-31(39-25)20-8-10-21(11-9-20)33(34,35)36/h3-11,15,17-18,23-24,26-27H,12-14,16H2,1-2H3,(H,37,45)(H,38,47)(H,40,46)/t23-,24+,26-,27-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 694.74 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131909867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).