tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

C34H35ClF3N7O5 — CID 178022103

About tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (PubChem CID 178022103) has the molecular formula C34H35ClF3N7O5 and a molecular weight of 714.15 g/mol. Its IUPAC name is tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
• PubChem CID: 178022103
• Molecular Formula: C34H35ClF3N7O5
• Molecular Weight: 714.15 g/mol
• Exact Mass: 713.23
• IUPAC Name: tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(-c3ccc4c(c3)CCO4)nc21
• InChI: InChI=1S/C34H35ClF3N7O5/c1-18-15-24(29(46)39-23-7-6-21(17-22(23)35)34(36,37)38)44-26(18)27(42-10-12-43(13-11-42)32(48)50-33(2,3)4)30(47)45-31(44)40-28(41-45)20-5-8-25-19(16-20)9-14-49-25/h5-8,16-18,24H,9-15H2,1-4H3,(H,39,46)/t18-,24-/m0/s1
• InChIKey: XGIJUHKZJIGFJW-UUOWRZLLSA-N
• XLogP: 5.91
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (CID 178022103) is tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is C[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(-c3ccc4c(c3)CCO4)nc21.

What is the InChIKey of tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The InChIKey is XGIJUHKZJIGFJW-UUOWRZLLSA-N. The full InChI is InChI=1S/C34H35ClF3N7O5/c1-18-15-24(29(46)39-23-7-6-21(17-22(23)35)34(36,37)38)44-26(18)27(42-10-12-43(13-11-42)32(48)50-33(2,3)4)30(47)45-31(44)40-28(41-45)20-5-8-25-19(16-20)9-14-49-25/h5-8,16-18,24H,9-15H2,1-4H3,(H,39,46)/t18-,24-/m0/s1.

What are the key properties of tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate has a molecular weight of 714.15 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 178022103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).