(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one

C19H16F2N4O3 — CID 162425412

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3)o2)c(F)c1
InChIInChI=1S/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/t12-,16-/m0/s1
InChIKeyQFWADSLRJZHARC-LRDDRELGSA-N
MW386.36 g/mol
LogP2.72
Rot. Bonds5

About (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one (PubChem CID 162425412) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one
PubChem CID162425412
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3)o2)c(F)c1
InChIInChI=1S/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/t12-,16-/m0/s1
InChIKeyQFWADSLRJZHARC-LRDDRELGSA-N
XLogP2.72
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one (CID 162425412) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one?
The InChIKey is QFWADSLRJZHARC-LRDDRELGSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c1-27-11-7-13(20)15(14(21)8-11)12-9-22-17(26)16(12)23-19-25-24-18(28-19)10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,22,26)(H,23,25)/t12-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one has a molecular weight of 386.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 162425412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).