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

C23H22F3N3O3S — CID 59152190

IUPAC1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29)
InChIKeyARLBCCDWOPSKDJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.94
Rot. Bonds7

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

1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 59152190) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid
PubChem CID59152190
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O3S/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29)
InChIKeyARLBCCDWOPSKDJ-UHFFFAOYSA-N
XLogP5.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid (CID 59152190) is 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ARLBCCDWOPSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c24-23(25,26)15-3-1-5-18(13-15)32-17-7-9-22(10-8-17,20(30)31)14-16-4-2-6-19(28-16)29-21-27-11-12-33-21/h1-6,11-13,17H,7-10,14H2,(H,30,31)(H,27,28,29).
What are the key properties of 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid?
1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-4-[3-(trifluoromethyl)phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).