tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C32H33ClF3N5O3S2 — CID 166145934

IUPACtert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2cccnc2)C3)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H33ClF3N5O3S2/c1-17-12-39(13-18(2)41(17)30(43)44-31(3,4)5)28-22-10-23(32(34,35)36)25(24-9-21(33)16-45-24)27-26(22)40(29(42)38-28)14-20(15-46-27)19-7-6-8-37-11-19/h6-11,16-18,20H,12-15H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyQJXVLXYMPGRQBD-NSHGMRRFSA-N
MW692.23 g/mol
LogP7.92
Rot. Bonds3

About tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166145934) has the molecular formula C32H33ClF3N5O3S2 and a molecular weight of 692.23 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166145934
Molecular FormulaC32H33ClF3N5O3S2
Molecular Weight692.23 g/mol
Exact Mass691.17
IUPAC Nametert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2cccnc2)C3)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H33ClF3N5O3S2/c1-17-12-39(13-18(2)41(17)30(43)44-31(3,4)5)28-22-10-23(32(34,35)36)25(24-9-21(33)16-45-24)27-26(22)40(29(42)38-28)14-20(15-46-27)19-7-6-8-37-11-19/h6-11,16-18,20H,12-15H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyQJXVLXYMPGRQBD-NSHGMRRFSA-N
XLogP7.92
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.23
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 166145934) is tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](c2cccnc2)C3)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is QJXVLXYMPGRQBD-NSHGMRRFSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3S2/c1-17-12-39(13-18(2)41(17)30(43)44-31(3,4)5)28-22-10-23(32(34,35)36)25(24-9-21(33)16-45-24)27-26(22)40(29(42)38-28)14-20(15-46-27)19-7-6-8-37-11-19/h6-11,16-18,20H,12-15H2,1-5H3/t17-,18+,20-/m0/s1.
What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 692.23 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyridin-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166145934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).