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

C32H33F4N5O2S — CID 73052822

IUPAC1-[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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C32H33F4N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43)
InChIKeyJQAKGWAJBARFLH-UHFFFAOYSA-N
MW627.71 g/mol
LogP8.34
Rot. Bonds4

About 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

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 (PubChem CID 73052822) has the molecular formula C32H33F4N5O2S and a molecular weight of 627.71 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-(6-fluoro-1,3-benzothiazol-2-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-(6-fluoro-1,3-benzothiazol-2-yl)urea
PubChem CID73052822
Molecular FormulaC32H33F4N5O2S
Molecular Weight627.71 g/mol
Exact Mass627.23
IUPAC Name1-[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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C32H33F4N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43)
InChIKeyJQAKGWAJBARFLH-UHFFFAOYSA-N
XLogP8.34
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 58.34
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-(6-fluoro-1,3-benzothiazol-2-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-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90078535
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90643796
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90643797
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-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 90063100
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-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052025
1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052823
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-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73053273

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-(6-fluoro-1,3-benzothiazol-2-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-(6-fluoro-1,3-benzothiazol-2-yl)urea (CID 73052822) is 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.
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-(6-fluoro-1,3-benzothiazol-2-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-(6-fluoro-1,3-benzothiazol-2-yl)urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(C(F)(F)F)c12.
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-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The InChIKey is JQAKGWAJBARFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43).
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-(6-fluoro-1,3-benzothiazol-2-yl)urea?
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 has a molecular weight of 627.71 g/mol, XLogP of 8.34, 4 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-(6-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 73052822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).