(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid

C27H23F3N2O5 — CID 25008173

IUPAC(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
SMILESO=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)18-9-7-17(8-10-18)22-11-5-16(15-31-22)6-12-23(33)21(26(36)37)13-14-32-24(34)19-3-1-2-4-20(19)25(32)35/h1-5,7-11,15,21,23,33H,6,12-14H2,(H,36,37)/t21-,23+/m0/s1
InChIKeyOWZOMKQOLYZPMQ-JTHBVZDNSA-N
MW512.48 g/mol
LogP4.45
Rot. Bonds9

About (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid

(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid (PubChem CID 25008173) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
PubChem CID25008173
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
SMILESO=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)18-9-7-17(8-10-18)22-11-5-16(15-31-22)6-12-23(33)21(26(36)37)13-14-32-24(34)19-3-1-2-4-20(19)25(32)35/h1-5,7-11,15,21,23,33H,6,12-14H2,(H,36,37)/t21-,23+/m0/s1
InChIKeyOWZOMKQOLYZPMQ-JTHBVZDNSA-N
XLogP4.45
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid (CID 25008173) is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid is O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid?
The InChIKey is OWZOMKQOLYZPMQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)18-9-7-17(8-10-18)22-11-5-16(15-31-22)6-12-23(33)21(26(36)37)13-14-32-24(34)19-3-1-2-4-20(19)25(32)35/h1-5,7-11,15,21,23,33H,6,12-14H2,(H,36,37)/t21-,23+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid?
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid has a molecular weight of 512.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid is sourced from PubChem (CID 25008173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).