2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid

C28H26F6N6O4 — CID 87367672

IUPAC2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3nc(-c4ccc([C@@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)n1
InChIInChI=1S/C28H26F6N6O4/c1-15-9-19(27(29,30)31)11-22(36-15)40-24(28(32,33)34)20(12-35-40)26-37-25(38-44-26)18-6-4-17(5-7-18)21(41)14-39-8-2-3-16(13-39)10-23(42)43/h4-7,9,11-12,16,21,41H,2-3,8,10,13-14H2,1H3,(H,42,43)/t16-,21+/m1/s1
InChIKeyPIAMAGYGPYATKA-IERDGZPVSA-N
MW624.54 g/mol
LogP5.55
Rot. Bonds8

About 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 87367672) has the molecular formula C28H26F6N6O4 and a molecular weight of 624.54 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID87367672
Molecular FormulaC28H26F6N6O4
Molecular Weight624.54 g/mol
Exact Mass624.19
IUPAC Name2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3nc(-c4ccc([C@@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)n1
InChIInChI=1S/C28H26F6N6O4/c1-15-9-19(27(29,30)31)11-22(36-15)40-24(28(32,33)34)20(12-35-40)26-37-25(38-44-26)18-6-4-17(5-7-18)21(41)14-39-8-2-3-16(13-39)10-23(42)43/h4-7,9,11-12,16,21,41H,2-3,8,10,13-14H2,1H3,(H,42,43)/t16-,21+/m1/s1
InChIKeyPIAMAGYGPYATKA-IERDGZPVSA-N
XLogP5.55
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 87367672) is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is Cc1cc(C(F)(F)F)cc(-n2ncc(-c3nc(-c4ccc([C@@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)n1.
What is the InChIKey of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is PIAMAGYGPYATKA-IERDGZPVSA-N. The full InChI is InChI=1S/C28H26F6N6O4/c1-15-9-19(27(29,30)31)11-22(36-15)40-24(28(32,33)34)20(12-35-40)26-37-25(38-44-26)18-6-4-17(5-7-18)21(41)14-39-8-2-3-16(13-39)10-23(42)43/h4-7,9,11-12,16,21,41H,2-3,8,10,13-14H2,1H3,(H,42,43)/t16-,21+/m1/s1.
What are the key properties of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 624.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87367672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).