tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

C32H37F5N6O3S — CID 156507349

About tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156507349) has the molecular formula C32H37F5N6O3S and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 156507349
• Molecular Formula: C32H37F5N6O3S
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.26
• IUPAC Name: tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SC[C@@H]2CN1CCNCC1
• InChI: InChI=1S/C32H37F5N6O3S/c1-18-15-41(30(45)46-31(2,3)4)11-12-42(18)28-22-14-23(32(35,36)37)25(21-6-5-19(33)13-24(21)34)27-26(22)43(29(44)39-28)20(17-47-27)16-40-9-7-38-8-10-40/h5-6,13-14,18,20,38H,7-12,15-17H2,1-4H3/t18?,20-/m0/s1
• InChIKey: ONDMOZRMODEZBH-IJHRGXPZSA-N
• XLogP: 5.36
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (CID 156507349) is tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(C(F)(F)F)cc13)SC[C@@H]2CN1CCNCC1.

What is the InChIKey of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is ONDMOZRMODEZBH-IJHRGXPZSA-N. The full InChI is InChI=1S/C32H37F5N6O3S/c1-18-15-41(30(45)46-31(2,3)4)11-12-42(18)28-22-14-23(32(35,36)37)25(21-6-5-19(33)13-24(21)34)27-26(22)43(29(44)39-28)20(17-47-27)16-40-9-7-38-8-10-40/h5-6,13-14,18,20,38H,7-12,15-17H2,1-4H3/t18?,20-/m0/s1.

What are the key properties of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 680.74 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156507349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).