4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C26H27F3N4O3S — CID 71023451

IUPAC4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ncc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C3CC3)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H27F3N4O3S/c1-25(36,18-6-4-15(5-7-18)22(34)35)23-31-13-20(37-23)17-10-16(14-2-3-14)11-19(12-17)32-24-30-9-8-21(33-24)26(27,28)29/h8-15,18,36H,2-7H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyXWZIXSGZKFPTEC-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.34
Rot. Bonds7

About 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 71023451) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID71023451
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ncc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C3CC3)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C26H27F3N4O3S/c1-25(36,18-6-4-15(5-7-18)22(34)35)23-31-13-20(37-23)17-10-16(14-2-3-14)11-19(12-17)32-24-30-9-8-21(33-24)26(27,28)29/h8-15,18,36H,2-7H2,1H3,(H,34,35)(H,30,32,33)
InChIKeyXWZIXSGZKFPTEC-UHFFFAOYSA-N
XLogP6.34
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 71023451) is 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is CC(O)(c1ncc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C3CC3)c2)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is XWZIXSGZKFPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-25(36,18-6-4-15(5-7-18)22(34)35)23-31-13-20(37-23)17-10-16(14-2-3-14)11-19(12-17)32-24-30-9-8-21(33-24)26(27,28)29/h8-15,18,36H,2-7H2,1H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71023451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).