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

C31H38F3N5O2S — CID 73053276

IUPAC1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)c1nc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(C(F)(F)F)ccc(O)c32)cs1
InChIInChI=1S/C31H38F3N5O2S/c1-19(2)27-36-24(16-42-27)37-28(41)35-21-8-6-7-9-22(21)39-18-30(12-14-38(15-13-30)17-29(3,4)5)25-20(31(32,33)34)10-11-23(40)26(25)39/h6-11,16,19,40H,12-15,17-18H2,1-5H3,(H2,35,37,41)
InChIKeyQFCJAYKGVWSKJE-UHFFFAOYSA-N
MW601.74 g/mol
LogP8.17
Rot. Bonds5

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

1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea (PubChem CID 73053276) has the molecular formula C31H38F3N5O2S and a molecular weight of 601.74 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-(2-propan-2-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea
PubChem CID73053276
Molecular FormulaC31H38F3N5O2S
Molecular Weight601.74 g/mol
Exact Mass601.27
IUPAC Name1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea
SMILESCC(C)c1nc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(C(F)(F)F)ccc(O)c32)cs1
InChIInChI=1S/C31H38F3N5O2S/c1-19(2)27-36-24(16-42-27)37-28(41)35-21-8-6-7-9-22(21)39-18-30(12-14-38(15-13-30)17-29(3,4)5)25-20(31(32,33)34)10-11-23(40)26(25)39/h6-11,16,19,40H,12-15,17-18H2,1-5H3,(H2,35,37,41)
InChIKeyQFCJAYKGVWSKJE-UHFFFAOYSA-N
XLogP8.17
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea with MolForge

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Related Compounds

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062986
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 90643798
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 118365947
1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
CID 118365999
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(1,3-thiazol-2-yl)urea
CID 73050930
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052822
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73053125
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
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[4-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90062915
1-[2-[7-hydroxy-3,3-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062934
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 90062938
1-[5-(2,2-dimethylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90062955

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-(2-propan-2-yl-1,3-thiazol-4-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-(2-propan-2-yl-1,3-thiazol-4-yl)urea (CID 73053276) is 1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-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-(2-propan-2-yl-1,3-thiazol-4-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-(2-propan-2-yl-1,3-thiazol-4-yl)urea is CC(C)c1nc(NC(=O)Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3c(C(F)(F)F)ccc(O)c32)cs1.
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-(2-propan-2-yl-1,3-thiazol-4-yl)urea?
The InChIKey is QFCJAYKGVWSKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O2S/c1-19(2)27-36-24(16-42-27)37-28(41)35-21-8-6-7-9-22(21)39-18-30(12-14-38(15-13-30)17-29(3,4)5)25-20(31(32,33)34)10-11-23(40)26(25)39/h6-11,16,19,40H,12-15,17-18H2,1-5H3,(H2,35,37,41).
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-(2-propan-2-yl-1,3-thiazol-4-yl)urea?
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)urea has a molecular weight of 601.74 g/mol, XLogP of 8.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-propan-2-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 73053276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).