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

C26H24F3N5O4 — CID 50924434

IUPAC(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H24F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h1-3,6-11,13,18,21,35H,4-5,12,14-15H2,(H,36,37)/t18-,21+/m0/s1
InChIKeyYECQGGUYVNGSQW-GHTZIAJQSA-N
MW527.50 g/mol
LogP4.44
Rot. Bonds7

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

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 50924434) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
PubChem CID50924434
Molecular FormulaC26H24F3N5O4
Molecular Weight527.50 g/mol
Exact Mass527.18
IUPAC Name(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H24F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h1-3,6-11,13,18,21,35H,4-5,12,14-15H2,(H,36,37)/t18-,21+/m0/s1
InChIKeyYECQGGUYVNGSQW-GHTZIAJQSA-N
XLogP4.44
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 50924434) is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is YECQGGUYVNGSQW-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h1-3,6-11,13,18,21,35H,4-5,12,14-15H2,(H,36,37)/t18-,21+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 527.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).