(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

C26H29FN4O3 — CID 30866325

About (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 30866325) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 30866325
• Molecular Formula: C26H29FN4O3
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1OC
• InChI: InChI=1S/C26H29FN4O3/c1-33-23-11-5-18(16-24(23)34-2)13-14-28-26(32)20-4-3-15-31(17-20)25-12-10-22(29-30-25)19-6-8-21(27)9-7-19/h5-12,16,20H,3-4,13-15,17H2,1-2H3,(H,28,32)/t20-/m0/s1
• InChIKey: MUFRUMFLDOWTRQ-FQEVSTJZSA-N
• XLogP: 3.88
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 30866325) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1OC.

What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is MUFRUMFLDOWTRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-33-23-11-5-18(16-24(23)34-2)13-14-28-26(32)20-4-3-15-31(17-20)25-12-10-22(29-30-25)19-6-8-21(27)9-7-19/h5-12,16,20H,3-4,13-15,17H2,1-2H3,(H,28,32)/t20-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 30866325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).