N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C68H64F9N15O2S — CID 163941427

IUPACN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5nccs5)ccc43)n2)C1.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3cnco3)ccc21.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21
InChIInChI=1S/C24H24F3N5S.2C22H20F3N5O/c1-23(2)10-16(11-28-13-23)31-22-30-12-19(24(25,26)27)20(32-22)18-6-3-14-9-15(4-5-17(14)18)21-29-7-8-33-21;23-22(24,25)18-10-28-21(29-15-2-1-7-26-9-15)30-20(18)17-6-3-13-8-14(4-5-16(13)17)19-11-27-12-31-19;23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-9,12,16,28H,3,10-11,13H2,1-2H3,(H,30,31,32);4-6,8,10-12,15,26H,1-3,7,9H2,(H,28,29,30);4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t16-;2*15-/m000/s1
InChIKeyRRHWEWXOWSMRPA-NSFFOGIESA-N
MW1326.41 g/mol
LogP14.01
Rot. Bonds12

About N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163941427) has the molecular formula C68H64F9N15O2S and a molecular weight of 1326.41 g/mol. Its IUPAC name is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163941427
Molecular FormulaC68H64F9N15O2S
Molecular Weight1326.41 g/mol
Exact Mass1325.49
IUPAC NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5nccs5)ccc43)n2)C1.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3cnco3)ccc21.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21
InChIInChI=1S/C24H24F3N5S.2C22H20F3N5O/c1-23(2)10-16(11-28-13-23)31-22-30-12-19(24(25,26)27)20(32-22)18-6-3-14-9-15(4-5-17(14)18)21-29-7-8-33-21;23-22(24,25)18-10-28-21(29-15-2-1-7-26-9-15)30-20(18)17-6-3-13-8-14(4-5-16(13)17)19-11-27-12-31-19;23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-9,12,16,28H,3,10-11,13H2,1-2H3,(H,30,31,32);4-6,8,10-12,15,26H,1-3,7,9H2,(H,28,29,30);4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t16-;2*15-/m000/s1
InChIKeyRRHWEWXOWSMRPA-NSFFOGIESA-N
XLogP14.01
TPSA214.47 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.41
LogP ≤ 514.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(1-Methylpiperidin-3-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934277
2-[4-(1-Methylpiperidin-4-yl)anilino]-6-[4-(1,3-oxazol-5-yl)-2-(trifluoromethyl)phenyl]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90210693
2-Amino-5-[2-fluoro-5-(furan-3-yl)phenyl]-3-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[2-fluoro-5-(2-methylpyrimidin-5-yl)phenyl]-3-methyl-5-[5-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-5-[2-fluoro-5-(1,3-oxazol-4-yl)phenyl]-3-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[2-fluoro-5-(1,3-oxazol-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[2-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-methyl-5-[5-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-5-(2-fluoro-5-thiophen-3-ylphenyl)-3-methyl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
CID 158760585
2-Amino-5-[4-fluoro-3-(2-fluoropyrimidin-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[4-fluoro-3-(furan-3-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[4-fluoro-3-(2-methylpyrimidin-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[4-fluoro-3-(1,3-oxazol-4-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-[4-fluoro-3-(1,3-thiazol-4-yl)phenyl]-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-5-(4-fluoro-3-thiophen-3-ylphenyl)-3-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
CID 160685595
cumene;2-(difluoromethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine;2-(trifluoromethoxy)propane
CID 160905418
2-Amino-5-[3-(furan-3-yl)phenyl]-3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(2-methylpyrimidin-5-yl)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-4-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-oxazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-[3-(1,3-thiazol-5-yl)phenyl]-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one;2-amino-3-methyl-5-(3-thiophen-3-ylphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-one
CID 161609887
(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-oxo-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161873743
cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine
CID 162119836
CID 167627776
CID 167627776
2-Amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-[3-(2-fluoropyrimidin-5-yl)-5-methoxyphenyl]-3-methylimidazol-4-one;2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-[3-(furan-3-yl)-5-methoxyphenyl]-3-methylimidazol-4-one;2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-[3-methoxy-5-(1,3-oxazol-4-yl)phenyl]-3-methylimidazol-4-one;2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-[3-methoxy-5-(1,3-thiazol-4-yl)phenyl]-3-methylimidazol-4-one;2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-(3-methoxy-5-thiophen-3-ylphenyl)-3-methylimidazol-4-one
CID 157654562
2-tert-butyl-1,3-diazinane;2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylmorpholine;4-tert-butylmorpholine;2-tert-butyl-1,3-oxazole;1-tert-butylpiperidine;4-tert-butylpiperidine;3-tert-butyl-2H-pyran;4-tert-butyl-4H-pyran;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-3H-pyrrole;3-tert-butyl-2H-pyrrole;1-tert-butylpyrrolidine;3-tert-butylpyrrolidine;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butyl-2H-thiopyran;4-tert-butyl-4H-thiopyran
CID 158126444
2-butylsulfanyl-6-phenylthieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-thiophen-2-yl-3H-pyrrolo[2,3-b]pyridine;2-butylsulfinyl-4-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-butylsulfinyl-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine;6-butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine;2-butylsulfinyl-6-thiophen-2-yl-3H-pyrrolo[2,3-b]pyridine;4-phenyl-2-propan-2-ylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;4-phenyl-2-propylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 158145130

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163941427) is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5nccs5)ccc43)n2)C1.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3cnco3)ccc21.FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21.
What is the InChIKey of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RRHWEWXOWSMRPA-NSFFOGIESA-N. The full InChI is InChI=1S/C24H24F3N5S.2C22H20F3N5O/c1-23(2)10-16(11-28-13-23)31-22-30-12-19(24(25,26)27)20(32-22)18-6-3-14-9-15(4-5-17(14)18)21-29-7-8-33-21;23-22(24,25)18-10-28-21(29-15-2-1-7-26-9-15)30-20(18)17-6-3-13-8-14(4-5-16(13)17)19-11-27-12-31-19;23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-9,12,16,28H,3,10-11,13H2,1-2H3,(H,30,31,32);4-6,8,10-12,15,26H,1-3,7,9H2,(H,28,29,30);4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t16-;2*15-/m000/s1.
What are the key properties of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1326.41 g/mol, XLogP of 14.01, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-[5-(1,3-thiazol-2-yl)-3H-inden-1-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(1,3-oxazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163941427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).