(2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide

C24H18F9N7O5S2 — CID 87388701

About (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide

(2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide (PubChem CID 87388701) has the molecular formula C24H18F9N7O5S2 and a molecular weight of 719.57 g/mol. Its IUPAC name is (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide
• PubChem CID: 87388701
• Molecular Formula: C24H18F9N7O5S2
• Molecular Weight: 719.57 g/mol
• Exact Mass: 719.07
• IUPAC Name: (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide
• SMILES: O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nn3c(C(F)(F)F)nnc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C24H18F9N7O5S2/c25-22(26,27)19-35-36-20-40(19)37-21(46-20)38-9-10-39(47(42,43)16-7-5-15(6-8-16)45-24(31,32)33)17(12-38)18(41)34-11-13-1-3-14(4-2-13)44-23(28,29)30/h1-8,17H,9-12H2,(H,34,41)/t17-/m1/s1
• InChIKey: AZLKKNARRXVAGH-QGZVFWFLSA-N
• XLogP: 4.20
• TPSA: 131.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.57
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide (CID 87388701) is (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nn3c(C(F)(F)F)nnc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide?

The InChIKey is AZLKKNARRXVAGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H18F9N7O5S2/c25-22(26,27)19-35-36-20-40(19)37-21(46-20)38-9-10-39(47(42,43)16-7-5-15(6-8-16)45-24(31,32)33)17(12-38)18(41)34-11-13-1-3-14(4-2-13)44-23(28,29)30/h1-8,17H,9-12H2,(H,34,41)/t17-/m1/s1.

What are the key properties of (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide?

(2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide has a molecular weight of 719.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide is sourced from PubChem (CID 87388701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).