1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol

C21H22F3N5O2S — CID 67248145

IUPAC1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(CCO)C3)s2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-13-8-14(10-15(9-13)27-19-25-4-2-17(28-19)21(22,23)24)16-11-26-18(32-16)20(31)3-5-29(12-20)6-7-30/h2,4,8-11,30-31H,3,5-7,12H2,1H3,(H,25,27,28)
InChIKeyVUSPHQOTACKGHE-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.56
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol

1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol (PubChem CID 67248145) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
PubChem CID67248145
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(CCO)C3)s2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-13-8-14(10-15(9-13)27-19-25-4-2-17(28-19)21(22,23)24)16-11-26-18(32-16)20(31)3-5-29(12-20)6-7-30/h2,4,8-11,30-31H,3,5-7,12H2,1H3,(H,25,27,28)
InChIKeyVUSPHQOTACKGHE-UHFFFAOYSA-N
XLogP3.56
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
2-[[2-[3-(2-Methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530273
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
4-[1-Hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71023400
trans-4-{(1S)-1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]ethyl}cyclohexanecarboxylic acid
CID 71023405
US9290490, Example 18
CID 71023408
US9290490, Example 16
CID 71023451
4-[1-Methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71468941

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol (CID 67248145) is 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(CCO)C3)s2)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol?
The InChIKey is VUSPHQOTACKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-13-8-14(10-15(9-13)27-19-25-4-2-17(28-19)21(22,23)24)16-11-26-18(32-16)20(31)3-5-29(12-20)6-7-30/h2,4,8-11,30-31H,3,5-7,12H2,1H3,(H,25,27,28).
What are the key properties of 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol?
1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol has a molecular weight of 465.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67248145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).