4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C19H21F3N2O3S — CID 90104755

IUPAC4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C(O)(C3CCC(C(=O)O)CC3)C(F)(F)F)s2)c1
InChIInChI=1S/C19H21F3N2O3S/c1-10-6-12(8-14(23)7-10)15-9-24-17(28-15)18(27,19(20,21)22)13-4-2-11(3-5-13)16(25)26/h6-9,11,13,27H,2-5,23H2,1H3,(H,25,26)
InChIKeyFEAVAWCTHBTYLQ-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.34
Rot. Bonds4

About 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 90104755) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID90104755
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C(O)(C3CCC(C(=O)O)CC3)C(F)(F)F)s2)c1
InChIInChI=1S/C19H21F3N2O3S/c1-10-6-12(8-14(23)7-10)15-9-24-17(28-15)18(27,19(20,21)22)13-4-2-11(3-5-13)16(25)26/h6-9,11,13,27H,2-5,23H2,1H3,(H,25,26)
InChIKeyFEAVAWCTHBTYLQ-UHFFFAOYSA-N
XLogP4.34
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 90104755) is 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(N)cc(-c2cnc(C(O)(C3CCC(C(=O)O)CC3)C(F)(F)F)s2)c1.
What is the InChIKey of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FEAVAWCTHBTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-10-6-12(8-14(23)7-10)15-9-24-17(28-15)18(27,19(20,21)22)13-4-2-11(3-5-13)16(25)26/h6-9,11,13,27H,2-5,23H2,1H3,(H,25,26).
What are the key properties of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 414.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90104755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).