4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one

C29H33F2N3O2S — CID 175359686

IUPAC4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one
SMILESCNC1CCc2cc(-c3ccsn3)c(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)F)CC3)cc21
InChIInChI=1S/C29H33F2N3O2S/c1-32-25-8-7-20-15-23(26-9-14-37-33-26)21(16-22(20)25)18-29(36)10-12-34(13-11-29)27(35)17-24(28(30)31)19-5-3-2-4-6-19/h2-6,9,14-16,24-25,28,32,36H,7-8,10-13,17-18H2,1H3
InChIKeyXZGMYGQPNJBFQY-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.35
Rot. Bonds8

About 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one

4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one (PubChem CID 175359686) has the molecular formula C29H33F2N3O2S and a molecular weight of 525.67 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one
PubChem CID175359686
Molecular FormulaC29H33F2N3O2S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one
SMILESCNC1CCc2cc(-c3ccsn3)c(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)F)CC3)cc21
InChIInChI=1S/C29H33F2N3O2S/c1-32-25-8-7-20-15-23(26-9-14-37-33-26)21(16-22(20)25)18-29(36)10-12-34(13-11-29)27(35)17-24(28(30)31)19-5-3-2-4-6-19/h2-6,9,14-16,24-25,28,32,36H,7-8,10-13,17-18H2,1H3
InChIKeyXZGMYGQPNJBFQY-UHFFFAOYSA-N
XLogP5.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one with MolForge

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Related Compounds

6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]pyrazolo[4,3-d]pyrimidin-7-one
CID 155670749
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775165
6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 139415051
1-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-N-methyl-6-oxo-4-phenyl-N-propan-2-ylpyridine-3-carboxamide
CID 139346980
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597837
3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175976187
4-methyl-1-[4-(methylamino)piperidin-1-yl]-3-phenylpentan-1-one;hydrochloride
CID 119560060
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
CID 139346871
(3R)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 174969427
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-4-(2-methoxyphenyl)-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide
CID 139346944

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one (CID 175359686) is 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one is CNC1CCc2cc(-c3ccsn3)c(CC3(O)CCN(C(=O)CC(c4ccccc4)C(F)F)CC3)cc21.
What is the InChIKey of 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is XZGMYGQPNJBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2S/c1-32-25-8-7-20-15-23(26-9-14-37-33-26)21(16-22(20)25)18-29(36)10-12-34(13-11-29)27(35)17-24(28(30)31)19-5-3-2-4-6-19/h2-6,9,14-16,24-25,28,32,36H,7-8,10-13,17-18H2,1H3.
What are the key properties of 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one?
4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 525.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 175359686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).