N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide

C33H30F3N5O2 — CID 123489485

About N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide

N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (PubChem CID 123489485) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
• PubChem CID: 123489485
• Molecular Formula: C33H30F3N5O2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide
• SMILES: O=C(CC(c1ccc(F)cc1)c1ccncc1F)Nc1cccc(F)c1CCC1CNC(c2nc3ccccc3[nH]2)CO1
• InChI: InChI=1S/C33H30F3N5O2/c34-21-10-8-20(9-11-21)25(23-14-15-37-18-27(23)36)16-32(42)39-28-7-3-4-26(35)24(28)13-12-22-17-38-31(19-43-22)33-40-29-5-1-2-6-30(29)41-33/h1-11,14-15,18,22,25,31,38H,12-13,16-17,19H2,(H,39,42)(H,40,41)
• InChIKey: MHSMCLIXMSCRCM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?

The IUPAC name of N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide (CID 123489485) is N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide.

What is the SMILES notation for N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?

The canonical SMILES for N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is O=C(CC(c1ccc(F)cc1)c1ccncc1F)Nc1cccc(F)c1CCC1CNC(c2nc3ccccc3[nH]2)CO1.

What is the InChIKey of N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?

The InChIKey is MHSMCLIXMSCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O2/c34-21-10-8-20(9-11-21)25(23-14-15-37-18-27(23)36)16-32(42)39-28-7-3-4-26(35)24(28)13-12-22-17-38-31(19-43-22)33-40-29-5-1-2-6-30(29)41-33/h1-11,14-15,18,22,25,31,38H,12-13,16-17,19H2,(H,39,42)(H,40,41).

What are the key properties of N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide?

N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide has a molecular weight of 585.63 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanamide is sourced from PubChem (CID 123489485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).