(4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C28H33FN4O2 — CID 164929007

About (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 164929007) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 164929007
• Molecular Formula: C28H33FN4O2
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.26
• IUPAC Name: (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1COC(=O)N1c1cncc(N[C@@H](C)c2ccc(-c3ccc(F)c(C(C)(C)C)c3)cc2)n1
• InChI: InChI=1S/C28H33FN4O2/c1-17(2)24-16-35-27(34)33(24)26-15-30-14-25(32-26)31-18(3)19-7-9-20(10-8-19)21-11-12-23(29)22(13-21)28(4,5)6/h7-15,17-18,24H,16H2,1-6H3,(H,31,32)/t18-,24+/m0/s1
• InChIKey: LHCQBMJCSBMFOA-MHECFPHRSA-N
• XLogP: 6.73
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 164929007) is (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1cncc(N[C@@H](C)c2ccc(-c3ccc(F)c(C(C)(C)C)c3)cc2)n1.

What is the InChIKey of (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is LHCQBMJCSBMFOA-MHECFPHRSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-17(2)24-16-35-27(34)33(24)26-15-30-14-25(32-26)31-18(3)19-7-9-20(10-8-19)21-11-12-23(29)22(13-21)28(4,5)6/h7-15,17-18,24H,16H2,1-6H3,(H,31,32)/t18-,24+/m0/s1.

What are the key properties of (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 476.60 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[6-[[(1S)-1-[4-(3-tert-butyl-4-fluorophenyl)phenyl]ethyl]amino]pyrazin-2-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 164929007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).