tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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

C34H40F5N5O3S — CID 169204287

About tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 169204287) has the molecular formula C34H40F5N5O3S and a molecular weight of 693.78 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 Name: tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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: 169204287
• Molecular Formula: C34H40F5N5O3S
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.28
• IUPAC Name: tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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
• SMILES: C[C@@H]1CN(c2nc(=O)n3c4c(c(C5CCC(F)(F)CC5)c(C(F)(F)F)cc24)SCC(c2ccccn2)C3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H40F5N5O3S/c1-19-15-42(16-20(2)44(19)31(46)47-32(3,4)5)29-23-14-24(34(37,38)39)26(21-9-11-33(35,36)12-10-21)28-27(23)43(30(45)41-29)17-22(18-48-28)25-8-6-7-13-40-25/h6-8,13-14,19-22H,9-12,15-18H2,1-5H3/t19-,20+,22?
• InChIKey: WVWDYLWJGQJXPL-RLAPIPATSA-N
• XLogP: 7.83
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 169204287) is tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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(C5CCC(F)(F)CC5)c(C(F)(F)F)cc24)SCC(c2ccccn2)C3)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 WVWDYLWJGQJXPL-RLAPIPATSA-N. The full InChI is InChI=1S/C34H40F5N5O3S/c1-19-15-42(16-20(2)44(19)31(46)47-32(3,4)5)29-23-14-24(34(37,38)39)26(21-9-11-33(35,36)12-10-21)28-27(23)43(30(45)41-29)17-22(18-48-28)25-8-6-7-13-40-25/h6-8,13-14,19-22H,9-12,15-18H2,1-5H3/t19-,20+,22?.

What are the key properties of tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 693.78 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6S)-4-[8-(4,4-difluorocyclohexyl)-2-oxo-12-pyridin-2-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 169204287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).