4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C23H22ClF4N3O3S — CID 87251856

About 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87251856) has the molecular formula C23H22ClF4N3O3S and a molecular weight of 531.96 g/mol. Its IUPAC name is 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 87251856
• Molecular Formula: C23H22ClF4N3O3S
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.10
• IUPAC Name: 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C23H21F4N3O3S.ClH/c24-19-16(23(25,26)27)4-2-5-17(19)33-15-7-9-22(10-8-15,20(31)32)13-14-3-1-6-18(29-14)30-21-28-11-12-34-21;/h1-6,11-12,15H,7-10,13H2,(H,31,32)(H,28,29,30);1H
• InChIKey: CDUNWQDJXVYZLJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 87251856) is 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1.

What is the InChIKey of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is CDUNWQDJXVYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S.ClH/c24-19-16(23(25,26)27)4-2-5-17(19)33-15-7-9-22(10-8-15,20(31)32)13-14-3-1-6-18(29-14)30-21-28-11-12-34-21;/h1-6,11-12,15H,7-10,13H2,(H,31,32)(H,28,29,30);1H.

What are the key properties of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 531.96 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87251856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).