2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

C27H25ClF3N5O4 — CID 50923277

IUPAC2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4ncn(-c5ccc(Cl)cc5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C27H25ClF3N5O4/c28-19-7-9-20(10-8-19)36-15-32-23(24(36)27(29,30)31)26-33-25(34-40-26)18-5-3-17(4-6-18)21(37)14-35-11-1-2-16(13-35)12-22(38)39/h3-10,15-16,21,37H,1-2,11-14H2,(H,38,39)/t16-,21-/m1/s1
InChIKeyZDBIBQUTMFNXTR-IIBYNOLFSA-N
MW575.98 g/mol
LogP5.48
Rot. Bonds8

About 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 50923277) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
PubChem CID50923277
Molecular FormulaC27H25ClF3N5O4
Molecular Weight575.98 g/mol
Exact Mass575.15
IUPAC Name2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4ncn(-c5ccc(Cl)cc5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C27H25ClF3N5O4/c28-19-7-9-20(10-8-19)36-15-32-23(24(36)27(29,30)31)26-33-25(34-40-26)18-5-3-17(4-6-18)21(37)14-35-11-1-2-16(13-35)12-22(38)39/h3-10,15-16,21,37H,1-2,11-14H2,(H,38,39)/t16-,21-/m1/s1
InChIKeyZDBIBQUTMFNXTR-IIBYNOLFSA-N
XLogP5.48
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 50923277) is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4ncn(-c5ccc(Cl)cc5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The InChIKey is ZDBIBQUTMFNXTR-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c28-19-7-9-20(10-8-19)36-15-32-23(24(36)27(29,30)31)26-33-25(34-40-26)18-5-3-17(4-6-18)21(37)14-35-11-1-2-16(13-35)12-22(38)39/h3-10,15-16,21,37H,1-2,11-14H2,(H,38,39)/t16-,21-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid has a molecular weight of 575.98 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2S)-2-[4-[5-[1-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50923277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).