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

C23H23F6N5O4 — CID 87214236

IUPAC2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)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(CC(F)(F)F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C23H23F6N5O4/c24-22(25,26)12-34-19(23(27,28)29)16(9-30-34)21-31-20(32-38-21)15-5-3-14(4-6-15)17(35)11-33-7-1-2-13(10-33)8-18(36)37/h3-6,9,13,17,35H,1-2,7-8,10-12H2,(H,36,37)/t13-,17+/m1/s1
InChIKeyOBYYZTVCYQIGAP-DYVFJYSZSA-N
MW547.46 g/mol
LogP4.40
Rot. Bonds8

About 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 87214236) has the molecular formula C23H23F6N5O4 and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID87214236
Molecular FormulaC23H23F6N5O4
Molecular Weight547.46 g/mol
Exact Mass547.17
IUPAC Name2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)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(CC(F)(F)F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C23H23F6N5O4/c24-22(25,26)12-34-19(23(27,28)29)16(9-30-34)21-31-20(32-38-21)15-5-3-14(4-6-15)17(35)11-33-7-1-2-13(10-33)8-18(36)37/h3-6,9,13,17,35H,1-2,7-8,10-12H2,(H,36,37)/t13-,17+/m1/s1
InChIKeyOBYYZTVCYQIGAP-DYVFJYSZSA-N
XLogP4.40
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955541
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955338
2-[1-[2-[4-[5-[1-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955629
2-[1-[2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 67352861
2-[(3R)-1-[(2R)-2-[4-[5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955543
2-[(3R)-1-[(2S)-2-[4-[5-[1-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 50924898
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955517
2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955742
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
1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 66955583
2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955449
2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
CID 66955367

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 87214236) is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)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(CC(F)(F)F)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is OBYYZTVCYQIGAP-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H23F6N5O4/c24-22(25,26)12-34-19(23(27,28)29)16(9-30-34)21-31-20(32-38-21)15-5-3-14(4-6-15)17(35)11-33-7-1-2-13(10-33)8-18(36)37/h3-6,9,13,17,35H,1-2,7-8,10-12H2,(H,36,37)/t13-,17+/m1/s1.
What are the key properties of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 547.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).