4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C55H52Cl2F5N9O8S4 — CID 158428605

IUPAC4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)cc1F)Cc1ccccc1Cl.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)Cc1ccccc1Cl
InChIInChI=1S/C27H26ClFN4O3S2.C26H25ClFN5O3S2.C2HF3O2/c28-22-9-5-4-6-18(22)15-38(34,35)16-19-10-11-21(14-23(19)29)36-26-25(37-17-31-26)24-12-13-30-27(33-24)32-20-7-2-1-3-8-20;27-21-6-2-1-4-17(21)14-38(34,35)15-18-7-8-20(12-22(18)28)36-25-24(37-16-31-25)23-9-11-30-26(33-23)32-19-5-3-10-29-13-19;3-2(4,5)1(6)7/h4-6,9-14,17,20H,1-3,7-8,15-16H2,(H,30,32,33);1-2,4,6-9,11-12,16,19,29H,3,5,10,13-15H2,(H,30,32,33);(H,6,7)/t;19-;/m.0./s1
InChIKeyRCCCCMBXYBWFHS-HWTJPJCCSA-N
MW1261.24 g/mol
LogP13.14
Rot. Bonds18

About 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158428605) has the molecular formula C55H52Cl2F5N9O8S4 and a molecular weight of 1261.24 g/mol. Its IUPAC name is 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158428605
Molecular FormulaC55H52Cl2F5N9O8S4
Molecular Weight1261.24 g/mol
Exact Mass1259.21
IUPAC Name4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)cc1F)Cc1ccccc1Cl.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)Cc1ccccc1Cl
InChIInChI=1S/C27H26ClFN4O3S2.C26H25ClFN5O3S2.C2HF3O2/c28-22-9-5-4-6-18(22)15-38(34,35)16-19-10-11-21(14-23(19)29)36-26-25(37-17-31-26)24-12-13-30-27(33-24)32-20-7-2-1-3-8-20;27-21-6-2-1-4-17(21)14-38(34,35)15-18-7-8-20(12-22(18)28)36-25-24(37-16-31-25)23-9-11-30-26(33-23)32-19-5-3-10-29-13-19;3-2(4,5)1(6)7/h4-6,9-14,17,20H,1-3,7-8,15-16H2,(H,30,32,33);1-2,4,6-9,11-12,16,19,29H,3,5,10,13-15H2,(H,30,32,33);(H,6,7)/t;19-;/m.0./s1
InChIKeyRCCCCMBXYBWFHS-HWTJPJCCSA-N
XLogP13.14
TPSA237.47 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.24
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
CID 146425452
4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146440216
2-chloro-N-[3-methyl-4-[[5-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 176862379
4-N-[4-[2-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 165016759
5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175115468
tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156558507
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167358738
4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 161077332
4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158405755
N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146451610
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 156701906
4-[2-[5-[[2-(fluoromethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 147099491

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 158428605) is 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)cc1F)Cc1ccccc1Cl.O=S(=O)(Cc1ccc(Oc2ncsc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)Cc1ccccc1Cl.
What is the InChIKey of 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RCCCCMBXYBWFHS-HWTJPJCCSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S2.C26H25ClFN5O3S2.C2HF3O2/c28-22-9-5-4-6-18(22)15-38(34,35)16-19-10-11-21(14-23(19)29)36-26-25(37-17-31-26)24-12-13-30-27(33-24)32-20-7-2-1-3-8-20;27-21-6-2-1-4-17(21)14-38(34,35)15-18-7-8-20(12-22(18)28)36-25-24(37-16-31-25)23-9-11-30-26(33-23)32-19-5-3-10-29-13-19;3-2(4,5)1(6)7/h4-6,9-14,17,20H,1-3,7-8,15-16H2,(H,30,32,33);1-2,4,6-9,11-12,16,19,29H,3,5,10,13-15H2,(H,30,32,33);(H,6,7)/t;19-;/m.0./s1.
What are the key properties of 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1261.24 g/mol, XLogP of 13.14, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158428605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).