3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide

C27H39F2N3O4 — CID 70966472

About 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide

3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide (PubChem CID 70966472) has the molecular formula C27H39F2N3O4 and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide
• PubChem CID: 70966472
• Molecular Formula: C27H39F2N3O4
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.29
• IUPAC Name: 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide
• SMILES: CCCCN(CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(OCC)ccn1)C(O)CCC
• InChI: InChI=1S/C27H39F2N3O4/c1-4-7-12-32(26(34)8-5-2)13-10-25(33)31-24(16-19-14-20(28)17-21(29)15-19)27(35)23-18-22(36-6-3)9-11-30-23/h9,11,14-15,17-18,24,26-27,34-35H,4-8,10,12-13,16H2,1-3H3,(H,31,33)/t24-,26?,27+/m0/s1
• InChIKey: PUPQWOYGOQTVKR-MUXGKCGLSA-N
• XLogP: 4.13
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide?

The IUPAC name of 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide (CID 70966472) is 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide.

What is the SMILES notation for 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide?

The canonical SMILES for 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide is CCCCN(CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(OCC)ccn1)C(O)CCC.

What is the InChIKey of 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide?

The InChIKey is PUPQWOYGOQTVKR-MUXGKCGLSA-N. The full InChI is InChI=1S/C27H39F2N3O4/c1-4-7-12-32(26(34)8-5-2)13-10-25(33)31-24(16-19-14-20(28)17-21(29)15-19)27(35)23-18-22(36-6-3)9-11-30-23/h9,11,14-15,17-18,24,26-27,34-35H,4-8,10,12-13,16H2,1-3H3,(H,31,33)/t24-,26?,27+/m0/s1.

What are the key properties of 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide?

3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide has a molecular weight of 507.62 g/mol, XLogP of 4.13, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl(1-hydroxybutyl)amino]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]propanamide is sourced from PubChem (CID 70966472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).