3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C22H25F3N2O5S — CID 121397377

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc(C(=O)O)c2)s1
InChIInChI=1S/C22H25F3N2O5S/c1-12-11-26-18(33-12)13-7-14(19(28)29)9-16(8-13)31-15-5-6-27(17(10-15)22(23,24)25)20(30)32-21(2,3)4/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,28,29)
InChIKeyUZMZQMUBBMACFV-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.53
Rot. Bonds4

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397377) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397377
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc(C(=O)O)c2)s1
InChIInChI=1S/C22H25F3N2O5S/c1-12-11-26-18(33-12)13-7-14(19(28)29)9-16(8-13)31-15-5-6-27(17(10-15)22(23,24)25)20(30)32-21(2,3)4/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,28,29)
InChIKeyUZMZQMUBBMACFV-UHFFFAOYSA-N
XLogP5.53
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397377) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is UZMZQMUBBMACFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-12-11-26-18(33-12)13-7-14(19(28)29)9-16(8-13)31-15-5-6-27(17(10-15)22(23,24)25)20(30)32-21(2,3)4/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,28,29).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 486.51 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).