3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one

C28H28F3N3O5 — CID 145298682

IUPAC3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(OC3CC3)cc2)=C(c2noc(=O)[nH]2)C(=O)N1
InChIInChI=1S/C28H28F3N3O5/c1-2-16-14-20(37-13-3-12-28(29,30)31)10-11-21(16)23-15-22(17-4-6-18(7-5-17)38-19-8-9-19)24(26(35)32-23)25-33-27(36)39-34-25/h4-7,10-11,14,19,23H,2-3,8-9,12-13,15H2,1H3,(H,32,35)(H,33,34,36)/t23-/m1/s1
InChIKeyHJIFHSVPZCSBNH-HSZRJFAPSA-N
MW543.54 g/mol
LogP5.36
Rot. Bonds10

About 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 145298682) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID145298682
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Name3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(OC3CC3)cc2)=C(c2noc(=O)[nH]2)C(=O)N1
InChIInChI=1S/C28H28F3N3O5/c1-2-16-14-20(37-13-3-12-28(29,30)31)10-11-21(16)23-15-22(17-4-6-18(7-5-17)38-19-8-9-19)24(26(35)32-23)25-33-27(36)39-34-25/h4-7,10-11,14,19,23H,2-3,8-9,12-13,15H2,1H3,(H,32,35)(H,33,34,36)/t23-/m1/s1
InChIKeyHJIFHSVPZCSBNH-HSZRJFAPSA-N
XLogP5.36
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 145298682) is 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one is CCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(OC3CC3)cc2)=C(c2noc(=O)[nH]2)C(=O)N1.
What is the InChIKey of 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HJIFHSVPZCSBNH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-2-16-14-20(37-13-3-12-28(29,30)31)10-11-21(16)23-15-22(17-4-6-18(7-5-17)38-19-8-9-19)24(26(35)32-23)25-33-27(36)39-34-25/h4-7,10-11,14,19,23H,2-3,8-9,12-13,15H2,1H3,(H,32,35)(H,33,34,36)/t23-/m1/s1.
What are the key properties of 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 543.54 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(4-cyclopropyloxyphenyl)-2-[2-ethyl-4-(4,4,4-trifluorobutoxy)phenyl]-6-oxo-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 145298682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).