4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid

C24H25F3N4O4S — CID 90181374

IUPAC4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESC[C@](O)(c1ncc(-c2cc(CO)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C24H25F3N4O4S/c1-23(35,16-4-2-14(3-5-16)20(33)34)21-29-11-18(36-21)15-8-13(12-32)9-17(10-15)30-22-28-7-6-19(31-22)24(25,26)27/h6-11,14,16,32,35H,2-5,12H2,1H3,(H,33,34)(H,28,30,31)/t14?,16?,23-/m1/s1
InChIKeyARQOCRFKRGQCAJ-HHQIGMCSSA-N
MW522.55 g/mol
LogP4.95
Rot. Bonds7

About 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid

4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 90181374) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID90181374
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Name4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESC[C@](O)(c1ncc(-c2cc(CO)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C24H25F3N4O4S/c1-23(35,16-4-2-14(3-5-16)20(33)34)21-29-11-18(36-21)15-8-13(12-32)9-17(10-15)30-22-28-7-6-19(31-22)24(25,26)27/h6-11,14,16,32,35H,2-5,12H2,1H3,(H,33,34)(H,28,30,31)/t14?,16?,23-/m1/s1
InChIKeyARQOCRFKRGQCAJ-HHQIGMCSSA-N
XLogP4.95
TPSA128.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 90181374) is 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is C[C@](O)(c1ncc(-c2cc(CO)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ARQOCRFKRGQCAJ-HHQIGMCSSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-23(35,16-4-2-14(3-5-16)20(33)34)21-29-11-18(36-21)15-8-13(12-32)9-17(10-15)30-22-28-7-6-19(31-22)24(25,26)27/h6-11,14,16,32,35H,2-5,12H2,1H3,(H,33,34)(H,28,30,31)/t14?,16?,23-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-1-[5-[3-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).