N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide

C₃₀H₃₂FN₅O₂ — CID 142426920

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide (PubChem CID 142426920) has the molecular formula C₃₀H₃₂FN₅O₂ and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide
• PubChem CID: 142426920
• Molecular Formula: C₃₀H₃₂FN₅O₂
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(F)c4)c3)c2)cn1
• InChI: InChI=1S/C30H32FN5O2/c1-20-8-9-23(13-29(20)38-28-7-3-5-24(31)14-28)30(37)34-26-11-22(17-35-10-4-6-25(32)18-35)12-27(15-26)36-16-21(2)33-19-36/h3,5,7-9,11-16,19,25H,4,6,10,17-18,32H2,1-2H3,(H,34,37)/t25-/m0/s1
• InChIKey: PFQNSGPPOXRUTF-VWLOTQADSA-N
• XLogP: 5.60
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?

The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide (CID 142426920) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide.

What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?

The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(F)c4)c3)c2)cn1.

What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?

The InChIKey is PFQNSGPPOXRUTF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-20-8-9-23(13-29(20)38-28-7-3-5-24(31)14-28)30(37)34-26-11-22(17-35-10-4-6-25(32)18-35)12-27(15-26)36-16-21(2)33-19-36/h3,5,7-9,11-16,19,25H,4,6,10,17-18,32H2,1-2H3,(H,34,37)/t25-/m0/s1.

What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide?

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide has a molecular weight of 513.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide is sourced from PubChem (CID 142426920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142426920 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.