2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

C22H24ClF3N4O2S2 — CID 67396909

IUPAC2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCN(CCCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C22H23F3N4O2S2.ClH/c1-21(2,18(30)31)33-20-28-17(13-32-20)5-4-10-29(3)19-26-11-15(12-27-19)14-6-8-16(9-7-14)22(23,24)25;/h6-9,11-13H,4-5,10H2,1-3H3,(H,30,31);1H
InChIKeyOTFJLUVBTZQVNH-UHFFFAOYSA-N
MW533.04 g/mol
LogP6.07
Rot. Bonds9

About 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 67396909) has the molecular formula C22H24ClF3N4O2S2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID67396909
Molecular FormulaC22H24ClF3N4O2S2
Molecular Weight533.04 g/mol
Exact Mass532.10
IUPAC Name2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCN(CCCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1.Cl
InChIInChI=1S/C22H23F3N4O2S2.ClH/c1-21(2,18(30)31)33-20-28-17(13-32-20)5-4-10-29(3)19-26-11-15(12-27-19)14-6-8-16(9-7-14)22(23,24)25;/h6-9,11-13H,4-5,10H2,1-3H3,(H,30,31);1H
InChIKeyOTFJLUVBTZQVNH-UHFFFAOYSA-N
XLogP6.07
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 67396909) is 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is CN(CCCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(C(F)(F)F)cc2)cn1.Cl.
What is the InChIKey of 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is OTFJLUVBTZQVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S2.ClH/c1-21(2,18(30)31)33-20-28-17(13-32-20)5-4-10-29(3)19-26-11-15(12-27-19)14-6-8-16(9-7-14)22(23,24)25;/h6-9,11-13H,4-5,10H2,1-3H3,(H,30,31);1H.
What are the key properties of 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 533.04 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67396909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).