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

C27H24F5N5O4 — CID 66955543

IUPAC2-[(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
SMILESO=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4cnn(-c5ccc(F)cc5F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C27H24F5N5O4/c28-18-7-8-21(20(29)11-18)37-24(27(30,31)32)19(12-33-37)26-34-25(35-41-26)17-5-3-16(4-6-17)22(38)14-36-9-1-2-15(13-36)10-23(39)40/h3-8,11-12,15,22,38H,1-2,9-10,13-14H2,(H,39,40)/t15-,22+/m1/s1
InChIKeyWMXHBNBDBNAOQS-QRQCRPRQSA-N
MW577.51 g/mol
LogP5.11
Rot. Bonds8

About 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

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 (PubChem CID 66955543) has the molecular formula C27H24F5N5O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID66955543
Molecular FormulaC27H24F5N5O4
Molecular Weight577.51 g/mol
Exact Mass577.17
IUPAC Name2-[(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
SMILESO=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4cnn(-c5ccc(F)cc5F)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C27H24F5N5O4/c28-18-7-8-21(20(29)11-18)37-24(27(30,31)32)19(12-33-37)26-34-25(35-41-26)17-5-3-16(4-6-17)22(38)14-36-9-1-2-15(13-36)10-23(39)40/h3-8,11-12,15,22,38H,1-2,9-10,13-14H2,(H,39,40)/t15-,22+/m1/s1
InChIKeyWMXHBNBDBNAOQS-QRQCRPRQSA-N
XLogP5.11
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[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-[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-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-[(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
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-(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-[(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
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955622
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 67353425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4cnn(-c5ccc(F)cc5F)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is WMXHBNBDBNAOQS-QRQCRPRQSA-N. The full InChI is InChI=1S/C27H24F5N5O4/c28-18-7-8-21(20(29)11-18)37-24(27(30,31)32)19(12-33-37)26-34-25(35-41-26)17-5-3-16(4-6-17)22(38)14-36-9-1-2-15(13-36)10-23(39)40/h3-8,11-12,15,22,38H,1-2,9-10,13-14H2,(H,39,40)/t15-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 577.51 g/mol, XLogP of 5.11, 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-[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 is sourced from PubChem (CID 66955543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).