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

C28H25F6N5O4 — CID 50925044

IUPAC2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C28H25F6N5O4/c29-27(30,31)20-5-1-2-6-21(20)39-24(28(32,33)34)19(13-35-39)26-36-25(37-43-26)18-9-7-17(8-10-18)22(40)15-38-11-3-4-16(14-38)12-23(41)42/h1-2,5-10,13,16,22,40H,3-4,11-12,14-15H2,(H,41,42)/t16-,22-/m1/s1
InChIKeyCEYRFFPLOYTJMF-OPAMFIHVSA-N
MW609.53 g/mol
LogP5.85
Rot. Bonds8

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 50925044) has the molecular formula C28H25F6N5O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID50925044
Molecular FormulaC28H25F6N5O4
Molecular Weight609.53 g/mol
Exact Mass609.18
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C28H25F6N5O4/c29-27(30,31)20-5-1-2-6-21(20)39-24(28(32,33)34)19(13-35-39)26-36-25(37-43-26)18-9-7-17(8-10-18)22(40)15-38-11-3-4-16(14-38)12-23(41)42/h1-2,5-10,13,16,22,40H,3-4,11-12,14-15H2,(H,41,42)/t16-,22-/m1/s1
InChIKeyCEYRFFPLOYTJMF-OPAMFIHVSA-N
XLogP5.85
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 50925044) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]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-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is CEYRFFPLOYTJMF-OPAMFIHVSA-N. The full InChI is InChI=1S/C28H25F6N5O4/c29-27(30,31)20-5-1-2-6-21(20)39-24(28(32,33)34)19(13-35-39)26-36-25(37-43-26)18-9-7-17(8-10-18)22(40)15-38-11-3-4-16(14-38)12-23(41)42/h1-2,5-10,13,16,22,40H,3-4,11-12,14-15H2,(H,41,42)/t16-,22-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 609.53 g/mol, XLogP of 5.85, 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-hydroxy-2-[4-[5-[5-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50925044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).