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

C30H32F3N5O4 — CID 50925183

IUPAC2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESCC(C)c1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N5O4/c1-18(2)20-9-11-23(12-10-20)38-27(30(31,32)33)24(15-34-38)29-35-28(36-42-29)22-7-5-21(6-8-22)25(39)17-37-13-3-4-19(16-37)14-26(40)41/h5-12,15,18-19,25,39H,3-4,13-14,16-17H2,1-2H3,(H,40,41)/t19-,25-/m1/s1
InChIKeyZTVXCSBZECDKMU-KBMIEXCESA-N
MW583.61 g/mol
LogP5.95
Rot. Bonds9

About 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)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-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 50925183) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)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-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID50925183
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESCC(C)c1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)cc1
InChIInChI=1S/C30H32F3N5O4/c1-18(2)20-9-11-23(12-10-20)38-27(30(31,32)33)24(15-34-38)29-35-28(36-42-29)22-7-5-21(6-8-22)25(39)17-37-13-3-4-19(16-37)14-26(40)41/h5-12,15,18-19,25,39H,3-4,13-14,16-17H2,1-2H3,(H,40,41)/t19-,25-/m1/s1
InChIKeyZTVXCSBZECDKMU-KBMIEXCESA-N
XLogP5.95
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.95
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-[1-(4-propan-2-ylphenyl)-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-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 50925183) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-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-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-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-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is CC(C)c1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is ZTVXCSBZECDKMU-KBMIEXCESA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-18(2)20-9-11-23(12-10-20)38-27(30(31,32)33)24(15-34-38)29-35-28(36-42-29)22-7-5-21(6-8-22)25(39)17-37-13-3-4-19(16-37)14-26(40)41/h5-12,15,18-19,25,39H,3-4,13-14,16-17H2,1-2H3,(H,40,41)/t19-,25-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)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-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 583.61 g/mol, XLogP of 5.95, 9 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-[1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50925183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).