5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid

C22H23F3N2O4S — CID 123327932

IUPAC5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid
SMILESCc1c(C(C)C(C)c2nccs2)cc(C(=O)O)n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4S/c1-13(14(2)20-26-8-11-32-20)18-12-19(21(28)29)27(15(18)3)9-10-30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11-14H,9-10H2,1-3H3,(H,28,29)
InChIKeyHXVIWKKZCIZHJV-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.84
Rot. Bonds9

About 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid

5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid (PubChem CID 123327932) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid
PubChem CID123327932
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid
SMILESCc1c(C(C)C(C)c2nccs2)cc(C(=O)O)n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O4S/c1-13(14(2)20-26-8-11-32-20)18-12-19(21(28)29)27(15(18)3)9-10-30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11-14H,9-10H2,1-3H3,(H,28,29)
InChIKeyHXVIWKKZCIZHJV-UHFFFAOYSA-N
XLogP5.84
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid (CID 123327932) is 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid is Cc1c(C(C)C(C)c2nccs2)cc(C(=O)O)n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid?
The InChIKey is HXVIWKKZCIZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-13(14(2)20-26-8-11-32-20)18-12-19(21(28)29)27(15(18)3)9-10-30-16-4-6-17(7-5-16)31-22(23,24)25/h4-8,11-14H,9-10H2,1-3H3,(H,28,29).
What are the key properties of 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid?
5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(1,3-thiazol-2-yl)butan-2-yl]-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 123327932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).