(3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C28H28F4N2O3 — CID 122626143

About (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 122626143) has the molecular formula C28H28F4N2O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 122626143
• Molecular Formula: C28H28F4N2O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• SMILES: O=C(C[C@@H](c1ccc(F)cc1)c1ccc(F)cc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](CO)CO1
• InChI: InChI=1S/C28H28F4N2O3/c29-18-6-4-17(5-7-18)24(22-10-8-19(30)12-26(22)32)13-28(36)34-27-3-1-2-25(31)23(27)11-9-21-14-33-20(15-35)16-37-21/h1-8,10,12,20-21,24,33,35H,9,11,13-16H2,(H,34,36)/t20-,21-,24+/m1/s1
• InChIKey: IKCZYGANJNUAOH-LGVFNWMJSA-N
• XLogP: 4.69
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 122626143) is (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)c1ccc(F)cc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](CO)CO1.

What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is IKCZYGANJNUAOH-LGVFNWMJSA-N. The full InChI is InChI=1S/C28H28F4N2O3/c29-18-6-4-17(5-7-18)24(22-10-8-19(30)12-26(22)32)13-28(36)34-27-3-1-2-25(31)23(27)11-9-21-14-33-20(15-35)16-37-21/h1-8,10,12,20-21,24,33,35H,9,11,13-16H2,(H,34,36)/t20-,21-,24+/m1/s1.

What are the key properties of (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

(3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 516.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 122626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).