tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate

C32H40F3N5O4S — CID 135171955

About tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate (PubChem CID 135171955) has the molecular formula C32H40F3N5O4S and a molecular weight of 647.76 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
• PubChem CID: 135171955
• Molecular Formula: C32H40F3N5O4S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.28
• IUPAC Name: tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
• SMILES: CCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
• InChI: InChI=1S/C32H40F3N5O4S/c1-7-43-27(41)24-11-9-8-10-23(24)21-12-13-26(25(18-21)36-29-37-28(38-45-29)32(33,34)35)40(19-20(2)3)22-14-16-39(17-15-22)30(42)44-31(4,5)6/h8-13,18,20,22H,7,14-17,19H2,1-6H3,(H,36,37,38)
• InChIKey: RHAUUVMNHMCIDG-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate (CID 135171955) is tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate is CCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Nc2nc(C(F)(F)F)ns2)c1.

What is the InChIKey of tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

The InChIKey is RHAUUVMNHMCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O4S/c1-7-43-27(41)24-11-9-8-10-23(24)21-12-13-26(25(18-21)36-29-37-28(38-45-29)32(33,34)35)40(19-20(2)3)22-14-16-39(17-15-22)30(42)44-31(4,5)6/h8-13,18,20,22H,7,14-17,19H2,1-6H3,(H,36,37,38).

What are the key properties of tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate?

tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate has a molecular weight of 647.76 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-ethoxycarbonylphenyl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 135171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).