N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C23H25F3N4S — CID 141308960

IUPACN-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C)(C)CC3)s2)c1
InChIInChI=1S/C23H25F3N4S/c1-14-10-16(18-13-28-20(31-18)15-4-7-22(2,3)8-5-15)12-17(11-14)29-21-27-9-6-19(30-21)23(24,25)26/h6,9-13,15H,4-5,7-8H2,1-3H3,(H,27,29,30)
InChIKeyOIUXYKZRIJYVLV-UHFFFAOYSA-N
MW446.54 g/mol
LogP7.35
Rot. Bonds4

About N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 141308960) has the molecular formula C23H25F3N4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID141308960
Molecular FormulaC23H25F3N4S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC NameN-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C)(C)CC3)s2)c1
InChIInChI=1S/C23H25F3N4S/c1-14-10-16(18-13-28-20(31-18)15-4-7-22(2,3)8-5-15)12-17(11-14)29-21-27-9-6-19(30-21)23(24,25)26/h6,9-13,15H,4-5,7-8H2,1-3H3,(H,27,29,30)
InChIKeyOIUXYKZRIJYVLV-UHFFFAOYSA-N
XLogP7.35
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157362414
5-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 77480925
4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]-1-methylcyclohexan-1-ol
CID 70984138
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-2-one
CID 58456238
N-[3-[2-(1-aminocyclobutyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67257371
[2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]cyclohexyl]methanol
CID 67431996
1,2-dimethyl-4-[5-[3-(4-methylthiophen-3-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 140704328
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 162589238
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67258934
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 141308960) is N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3CCC(C)(C)CC3)s2)c1.
What is the InChIKey of N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OIUXYKZRIJYVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4S/c1-14-10-16(18-13-28-20(31-18)15-4-7-22(2,3)8-5-15)12-17(11-14)29-21-27-9-6-19(30-21)23(24,25)26/h6,9-13,15H,4-5,7-8H2,1-3H3,(H,27,29,30).
What are the key properties of N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 446.54 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 141308960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).