2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid

C29H33F3N4O4S — CID 51035955

IUPAC2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C29H33F3N4O4S/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38)
InChIKeyYBXQNNGCZNOTBX-UHFFFAOYSA-N
MW590.67 g/mol
LogP6.24
Rot. Bonds12

About 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid

2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid (PubChem CID 51035955) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid
PubChem CID51035955
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C29H33F3N4O4S/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38)
InChIKeyYBXQNNGCZNOTBX-UHFFFAOYSA-N
XLogP6.24
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic 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 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid (CID 51035955) is 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid is CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is YBXQNNGCZNOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38).
What are the key properties of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid?
2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 590.67 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 51035955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).