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

C27H28F3N3O4 — CID 145298739

IUPAC3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(C)cc2)=C(c2noc(=O)[nH]2)C(=O)N1
InChIInChI=1S/C27H28F3N3O4/c1-3-5-18-14-19(36-13-4-12-27(28,29)30)10-11-20(18)22-15-21(17-8-6-16(2)7-9-17)23(25(34)31-22)24-32-26(35)37-33-24/h6-11,14,22H,3-5,12-13,15H2,1-2H3,(H,31,34)(H,32,33,35)/t22-/m1/s1
InChIKeyANGSYDHQAMQDHU-JOCHJYFZSA-N
MW515.53 g/mol
LogP5.52
Rot. Bonds9

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

3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 145298739) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID145298739
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(C)cc2)=C(c2noc(=O)[nH]2)C(=O)N1
InChIInChI=1S/C27H28F3N3O4/c1-3-5-18-14-19(36-13-4-12-27(28,29)30)10-11-20(18)22-15-21(17-8-6-16(2)7-9-17)23(25(34)31-22)24-32-26(35)37-33-24/h6-11,14,22H,3-5,12-13,15H2,1-2H3,(H,31,34)(H,32,33,35)/t22-/m1/s1
InChIKeyANGSYDHQAMQDHU-JOCHJYFZSA-N
XLogP5.52
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 145298739) is 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one is CCCc1cc(OCCCC(F)(F)F)ccc1[C@H]1CC(c2ccc(C)cc2)=C(c2noc(=O)[nH]2)C(=O)N1.
What is the InChIKey of 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ANGSYDHQAMQDHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-3-5-18-14-19(36-13-4-12-27(28,29)30)10-11-20(18)22-15-21(17-8-6-16(2)7-9-17)23(25(34)31-22)24-32-26(35)37-33-24/h6-11,14,22H,3-5,12-13,15H2,1-2H3,(H,31,34)(H,32,33,35)/t22-/m1/s1.
What are the key properties of 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 515.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(4-methylphenyl)-6-oxo-2-[2-propyl-4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridin-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 145298739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).