bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)

C42H38Cl2F6N10O6S2 — CID 158123188

IUPACbis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C19H18ClN5OS.2C2HF3O2/c2*1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19;2*3-2(4,5)1(6)7/h2*4-7,14H,8H2,1-3H3,(H2,21,26);2*(H,6,7)/t2*14-;;/m00../s1
InChIKeyJTBNAIWRACNLQA-DTUYJQALSA-N
MW1027.86 g/mol
LogP8.62
Rot. Bonds6

About bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)

bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) (PubChem CID 158123188) has the molecular formula C42H38Cl2F6N10O6S2 and a molecular weight of 1027.86 g/mol. Its IUPAC name is bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)
PubChem CID158123188
Molecular FormulaC42H38Cl2F6N10O6S2
Molecular Weight1027.86 g/mol
Exact Mass1026.17
IUPAC Namebis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C19H18ClN5OS.2C2HF3O2/c2*1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19;2*3-2(4,5)1(6)7/h2*4-7,14H,8H2,1-3H3,(H2,21,26);2*(H,6,7)/t2*14-;;/m00../s1
InChIKeyJTBNAIWRACNLQA-DTUYJQALSA-N
XLogP8.62
TPSA246.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.86
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) (CID 158123188) is bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JTBNAIWRACNLQA-DTUYJQALSA-N. The full InChI is InChI=1S/2C19H18ClN5OS.2C2HF3O2/c2*1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19;2*3-2(4,5)1(6)7/h2*4-7,14H,8H2,1-3H3,(H2,21,26);2*(H,6,7)/t2*14-;;/m00../s1.
What are the key properties of bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid)?
bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1027.86 g/mol, XLogP of 8.62, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158123188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).