3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

C36H44FN5O5 — CID 142195217

About 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 142195217) has the molecular formula C36H44FN5O5 and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
• PubChem CID: 142195217
• Molecular Formula: C36H44FN5O5
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.33
• IUPAC Name: 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCCCOc1cc(F)cc(CC[C@H](O)CNCc2cncc(CC)c2)c1)C(=O)c1cc(C(N)=O)cc(-c2ncco2)c1
• InChI: InChI=1S/C36H44FN5O5/c1-3-10-42(36(45)30-18-28(34(38)44)17-29(19-30)35-41-9-13-47-35)11-5-6-12-46-33-16-26(15-31(37)20-33)7-8-32(43)24-40-23-27-14-25(4-2)21-39-22-27/h9,13-22,32,40,43H,3-8,10-12,23-24H2,1-2H3,(H2,38,44)/t32-/m0/s1
• InChIKey: AUIRLWCMLNASGO-YTTGMZPUSA-N
• XLogP: 5.33
• TPSA: 143.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (CID 142195217) is 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is CCCN(CCCCOc1cc(F)cc(CC[C@H](O)CNCc2cncc(CC)c2)c1)C(=O)c1cc(C(N)=O)cc(-c2ncco2)c1.

What is the InChIKey of 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The InChIKey is AUIRLWCMLNASGO-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H44FN5O5/c1-3-10-42(36(45)30-18-28(34(38)44)17-29(19-30)35-41-9-13-47-35)11-5-6-12-46-33-16-26(15-31(37)20-33)7-8-32(43)24-40-23-27-14-25(4-2)21-39-22-27/h9,13-22,32,40,43H,3-8,10-12,23-24H2,1-2H3,(H2,38,44)/t32-/m0/s1.

What are the key properties of 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 645.78 g/mol, XLogP of 5.33, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142195217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).