1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea

C30H37F3N6O2S — CID 73053126

About 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea

1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 73053126) has the molecular formula C30H37F3N6O2S and a molecular weight of 602.73 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea
• PubChem CID: 73053126
• Molecular Formula: C30H37F3N6O2S
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.27
• IUPAC Name: 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea
• SMILES: CC(C)c1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(C(F)(F)F)ccc(O)c32)n1
• InChI: InChI=1S/C30H37F3N6O2S/c1-18(2)25-35-27(42-37-25)36-26(41)34-20-8-6-7-9-21(20)39-17-29(12-14-38(15-13-29)16-28(3,4)5)23-19(30(31,32)33)10-11-22(40)24(23)39/h6-11,18,40H,12-17H2,1-5H3,(H2,34,35,36,37,41)
• InChIKey: YWDKXESQRNACAO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?

The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea (CID 73053126) is 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea.

What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?

The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea is CC(C)c1nsc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(C(F)(F)F)ccc(O)c32)n1.

What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?

The InChIKey is YWDKXESQRNACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O2S/c1-18(2)25-35-27(42-37-25)36-26(41)34-20-8-6-7-9-21(20)39-17-29(12-14-38(15-13-29)16-28(3,4)5)23-19(30(31,32)33)10-11-22(40)24(23)39/h6-11,18,40H,12-17H2,1-5H3,(H2,34,35,36,37,41).

What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea?

1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 602.73 g/mol, XLogP of 7.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 73053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).