2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

C31H36F3N5O4S — CID 135153495

About 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 135153495) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• PubChem CID: 135153495
• Molecular Formula: C31H36F3N5O4S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.24
• IUPAC Name: 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
• SMILES: CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C31H36F3N5O4S/c1-18(2)15-39(20-13-30(14-20)16-38(17-30)28(42)43-29(3,4)5)24-11-10-19(21-8-6-7-9-22(21)25(40)41)12-23(24)35-27-36-26(37-44-27)31(32,33)34/h6-12,18,20H,13-17H2,1-5H3,(H,40,41)(H,35,36,37)
• InChIKey: VMNQDLBEZOUTHH-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 135153495) is 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

The InChIKey is VMNQDLBEZOUTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-18(2)15-39(20-13-30(14-20)16-38(17-30)28(42)43-29(3,4)5)24-11-10-19(21-8-6-7-9-22(21)25(40)41)12-23(24)35-27-36-26(37-44-27)31(32,33)34/h6-12,18,20H,13-17H2,1-5H3,(H,40,41)(H,35,36,37).

What are the key properties of 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?

2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 631.72 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 135153495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).