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

C28H32F3N5O2S — CID 73050930

IUPAC1-[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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nccs1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C28H32F3N5O2S/c1-26(2,3)16-35-13-10-27(11-14-35)17-36(23-21(37)9-8-18(22(23)27)28(29,30)31)20-7-5-4-6-19(20)33-24(38)34-25-32-12-15-39-25/h4-9,12,15,37H,10-11,13-14,16-17H2,1-3H3,(H2,32,33,34,38)
InChIKeyLQDVPXGJPCTPAS-UHFFFAOYSA-N
MW559.66 g/mol
LogP7.04
Rot. Bonds4

About 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

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 (PubChem CID 73050930) has the molecular formula C28H32F3N5O2S and a molecular weight of 559.66 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-(1,3-thiazol-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-(1,3-thiazol-2-yl)urea
PubChem CID73050930
Molecular FormulaC28H32F3N5O2S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name1-[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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nccs1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C28H32F3N5O2S/c1-26(2,3)16-35-13-10-27(11-14-35)17-36(23-21(37)9-8-18(22(23)27)28(29,30)31)20-7-5-4-6-19(20)33-24(38)34-25-32-12-15-39-25/h4-9,12,15,37H,10-11,13-14,16-17H2,1-3H3,(H2,32,33,34,38)
InChIKeyLQDVPXGJPCTPAS-UHFFFAOYSA-N
XLogP7.04
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 57.04
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-(1,3-thiazol-2-yl)urea with MolForge

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Related Compounds

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-(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-[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
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-[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
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062988
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
CID 90063036
1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)urea
CID 90063062

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-(1,3-thiazol-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-(1,3-thiazol-2-yl)urea (CID 73050930) is 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.
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-(1,3-thiazol-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-(1,3-thiazol-2-yl)urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nccs1)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-(1,3-thiazol-2-yl)urea?
The InChIKey is LQDVPXGJPCTPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2S/c1-26(2,3)16-35-13-10-27(11-14-35)17-36(23-21(37)9-8-18(22(23)27)28(29,30)31)20-7-5-4-6-19(20)33-24(38)34-25-32-12-15-39-25/h4-9,12,15,37H,10-11,13-14,16-17H2,1-3H3,(H2,32,33,34,38).
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-(1,3-thiazol-2-yl)urea?
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 has a molecular weight of 559.66 g/mol, XLogP of 7.04, 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-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 73050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).