(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

C25H27BrN4O2 — CID 95069275

About (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 95069275) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 95069275
• Molecular Formula: C25H27BrN4O2
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.13
• IUPAC Name: (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
• SMILES: CCc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4cccc(Br)c4)C3)ccc2=O)cc1
• InChI: InChI=1S/C25H27BrN4O2/c1-2-18-8-10-22(11-9-18)30-24(31)13-12-23(28-30)29-14-4-6-20(17-29)25(32)27-16-19-5-3-7-21(26)15-19/h3,5,7-13,15,20H,2,4,6,14,16-17H2,1H3,(H,27,32)/t20-/m0/s1
• InChIKey: VKUHVOIXKAYYGZ-FQEVSTJZSA-N
• XLogP: 4.09
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide (CID 95069275) is (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is CCc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4cccc(Br)c4)C3)ccc2=O)cc1.

What is the InChIKey of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is VKUHVOIXKAYYGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-2-18-8-10-22(11-9-18)30-24(31)13-12-23(28-30)29-14-4-6-20(17-29)25(32)27-16-19-5-3-7-21(26)15-19/h3,5,7-13,15,20H,2,4,6,14,16-17H2,1H3,(H,27,32)/t20-/m0/s1.

What are the key properties of (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-bromophenyl)methyl]-1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).