[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

C27H27N5O2 — CID 129457810

About [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (PubChem CID 129457810) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 129457810
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1
• InChI: InChI=1S/C27H27N5O2/c1-20-5-2-9-24(13-20)34-26-16-29-15-25(30-26)23-8-4-11-32(18-23)27(33)22-7-3-6-21(14-22)17-31-12-10-28-19-31/h2-3,5-7,9-10,12-16,19,23H,4,8,11,17-18H2,1H3/t23-/m0/s1
• InChIKey: QZEXNNWPKFNXCG-QHCPKHFHSA-N
• XLogP: 4.84
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (CID 129457810) is [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1.

What is the InChIKey of [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

The InChIKey is QZEXNNWPKFNXCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-20-5-2-9-24(13-20)34-26-16-29-15-25(30-26)23-8-4-11-32(18-23)27(33)22-7-3-6-21(14-22)17-31-12-10-28-19-31/h2-3,5-7,9-10,12-16,19,23H,4,8,11,17-18H2,1H3/t23-/m0/s1.

What are the key properties of [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?

[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 129457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).