trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid

C26H22F3N3O3S — CID 59781720

IUPACtrans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)22-20(16-4-2-1-3-5-16)13-21(36-22)24-31-23(32-35-24)17-8-6-15(7-9-17)14-30-19-11-10-18(12-19)25(33)34/h1-9,13,18-19,30H,10-12,14H2,(H,33,34)/t18-,19-/m1/s1
InChIKeyTZOPAJSQHZSBJV-RTBURBONSA-N
MW513.54 g/mol
LogP6.49
Rot. Bonds7

About trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 59781720) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid
PubChem CID59781720
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Nametrans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)22-20(16-4-2-1-3-5-16)13-21(36-22)24-31-23(32-35-24)17-8-6-15(7-9-17)14-30-19-11-10-18(12-19)25(33)34/h1-9,13,18-19,30H,10-12,14H2,(H,33,34)/t18-,19-/m1/s1
InChIKeyTZOPAJSQHZSBJV-RTBURBONSA-N
XLogP6.49
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-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 trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid (CID 59781720) is trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](NCc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is TZOPAJSQHZSBJV-RTBURBONSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c27-26(28,29)22-20(16-4-2-1-3-5-16)13-21(36-22)24-31-23(32-35-24)17-8-6-15(7-9-17)14-30-19-11-10-18(12-19)25(33)34/h1-9,13,18-19,30H,10-12,14H2,(H,33,34)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 513.54 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59781720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).