(3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide

C27H32N4O2 — CID 95092374

About (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide

(3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 95092374) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
• PubChem CID: 95092374
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(Oc2nccnc2N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(C)c(C)c3)C2)cc1
• InChI: InChI=1S/C27H32N4O2/c1-18-7-11-24(12-8-18)33-27-25(28-13-14-29-27)31-15-5-6-23(17-31)26(32)30-21(4)22-10-9-19(2)20(3)16-22/h7-14,16,21,23H,5-6,15,17H2,1-4H3,(H,30,32)/t21-,23-/m0/s1
• InChIKey: ZJOPLVGITMANIE-GMAHTHKFSA-N
• XLogP: 5.29
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide (CID 95092374) is (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide is Cc1ccc(Oc2nccnc2N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(C)c(C)c3)C2)cc1.

What is the InChIKey of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide?

The InChIKey is ZJOPLVGITMANIE-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-7-11-24(12-8-18)33-27-25(28-13-14-29-27)31-15-5-6-23(17-31)26(32)30-21(4)22-10-9-19(2)20(3)16-22/h7-14,16,21,23H,5-6,15,17H2,1-4H3,(H,30,32)/t21-,23-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide?

(3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95092374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).