N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C25H22F5N3O2 — CID 137035124

About N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 137035124) has the molecular formula C25H22F5N3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• PubChem CID: 137035124
• Molecular Formula: C25H22F5N3O2
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• SMILES: O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(O)cc2)nc1CC1CCCCC1
• InChI: InChI=1S/C25H22F5N3O2/c26-20-16(21(27)23(29)24(30)22(20)28)11-19(35)33-25-17(10-13-4-2-1-3-5-13)32-18(12-31-25)14-6-8-15(34)9-7-14/h6-9,12-13,34H,1-5,10-11H2,(H,31,33,35)
• InChIKey: TUNMIXDFFZMZAJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The IUPAC name of N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 137035124) is N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

What is the SMILES notation for N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The canonical SMILES for N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(O)cc2)nc1CC1CCCCC1.

What is the InChIKey of N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The InChIKey is TUNMIXDFFZMZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O2/c26-20-16(21(27)23(29)24(30)22(20)28)11-19(35)33-25-17(10-13-4-2-1-3-5-13)32-18(12-31-25)14-6-8-15(34)9-7-14/h6-9,12-13,34H,1-5,10-11H2,(H,31,33,35).

What are the key properties of N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 491.46 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 137035124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).