1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid

C28H32F3N3O3S — CID 54576288

IUPAC1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
SMILESCCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C28H32F3N3O3S/c1-4-21-18(10-13-34-14-11-19(12-15-34)27(35)36)6-5-7-22(21)25-32-26(38-33-25)20-8-9-24(37-17(2)3)23(16-20)28(29,30)31/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,35,36)
InChIKeyIBUAFHSXDJDUAE-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.58
Rot. Bonds9

About 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid

1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid (PubChem CID 54576288) has the molecular formula C28H32F3N3O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
PubChem CID54576288
Molecular FormulaC28H32F3N3O3S
Molecular Weight547.64 g/mol
Exact Mass547.21
IUPAC Name1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
SMILESCCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C28H32F3N3O3S/c1-4-21-18(10-13-34-14-11-19(12-15-34)27(35)36)6-5-7-22(21)25-32-26(38-33-25)20-8-9-24(37-17(2)3)23(16-20)28(29,30)31/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,35,36)
InChIKeyIBUAFHSXDJDUAE-UHFFFAOYSA-N
XLogP6.58
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid (CID 54576288) is 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid is CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is IBUAFHSXDJDUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3S/c1-4-21-18(10-13-34-14-11-19(12-15-34)27(35)36)6-5-7-22(21)25-32-26(38-33-25)20-8-9-24(37-17(2)3)23(16-20)28(29,30)31/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,35,36).
What are the key properties of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?
1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 547.64 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54576288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).