(3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one

C30H33F3N2O3 — CID 159203582

About (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one

(3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one (PubChem CID 159203582) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one
• PubChem CID: 159203582
• Molecular Formula: C30H33F3N2O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one
• SMILES: C[C@@H]1O[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1CO
• InChI: InChI=1S/C30H33F3N2O3/c1-18-27(17-36)35-16-24(38-18)13-14-25-21(3-2-4-26(25)33)15-28(37)30(34)29(19-5-9-22(31)10-6-19)20-7-11-23(32)12-8-20/h2-12,18,24,27,29-30,35-36H,13-17,34H2,1H3/t18-,24+,27+,30+/m0/s1
• InChIKey: KPPCMTSTKVCLKV-KNZGAGNWSA-N
• XLogP: 4.05
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The IUPAC name of (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one (CID 159203582) is (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one.

What is the SMILES notation for (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The canonical SMILES for (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one is C[C@@H]1O[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1CO.

What is the InChIKey of (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The InChIKey is KPPCMTSTKVCLKV-KNZGAGNWSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-18-27(17-36)35-16-24(38-18)13-14-25-21(3-2-4-26(25)33)15-28(37)30(34)29(19-5-9-22(31)10-6-19)20-7-11-23(32)12-8-20/h2-12,18,24,27,29-30,35-36H,13-17,34H2,1H3/t18-,24+,27+,30+/m0/s1.

What are the key properties of (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one?

(3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one has a molecular weight of 526.60 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 159203582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).