(3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one

C32H35FN4O2 — CID 59593782

About (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 59593782) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one
• PubChem CID: 59593782
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one
• SMILES: CCN(C)c1cc(C(=O)C[C@H](C)c2ccc(F)cc2)cc(-c2nnc(C3(Cc4ccccc4)CCCN3)o2)c1
• InChI: InChI=1S/C32H35FN4O2/c1-4-37(3)28-19-25(29(38)17-22(2)24-11-13-27(33)14-12-24)18-26(20-28)30-35-36-31(39-30)32(15-8-16-34-32)21-23-9-6-5-7-10-23/h5-7,9-14,18-20,22,34H,4,8,15-17,21H2,1-3H3/t22-,32?/m0/s1
• InChIKey: UCTSZFZMPPCVDW-LCUARMQBSA-N
• XLogP: 6.53
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one?

The IUPAC name of (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one (CID 59593782) is (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one.

What is the SMILES notation for (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one?

The canonical SMILES for (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one is CCN(C)c1cc(C(=O)C[C@H](C)c2ccc(F)cc2)cc(-c2nnc(C3(Cc4ccccc4)CCCN3)o2)c1.

What is the InChIKey of (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one?

The InChIKey is UCTSZFZMPPCVDW-LCUARMQBSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-4-37(3)28-19-25(29(38)17-22(2)24-11-13-27(33)14-12-24)18-26(20-28)30-35-36-31(39-30)32(15-8-16-34-32)21-23-9-6-5-7-10-23/h5-7,9-14,18-20,22,34H,4,8,15-17,21H2,1-3H3/t22-,32?/m0/s1.

What are the key properties of (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one?

(3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 526.66 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[5-(2-benzylpyrrolidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-[ethyl(methyl)amino]phenyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 59593782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).