N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C₂₂H₁₆ClF₆N₃O — CID 158560492

About N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 158560492) has the molecular formula C₂₂H₁₆ClF₆N₃O and a molecular weight of 487.83 g/mol. Its IUPAC name is N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 158560492
• Molecular Formula: C₂₂H₁₆ClF₆N₃O
• Molecular Weight: 487.83 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: C[C@H](Cc1cncc(Cl)n1)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C22H16ClF6N3O/c1-12(5-18-10-30-11-19(23)31-18)13-3-2-4-17(8-13)32-20(33)14-6-15(21(24,25)26)9-16(7-14)22(27,28)29/h2-4,6-12H,5H2,1H3,(H,32,33)/t12-/m1/s1
• InChIKey: HQVAHTURQCUWKB-GFCCVEGCSA-N
• XLogP: 6.77
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.83
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 158560492) is N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is C[C@H](Cc1cncc(Cl)n1)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is HQVAHTURQCUWKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16ClF6N3O/c1-12(5-18-10-30-11-19(23)31-18)13-3-2-4-17(8-13)32-20(33)14-6-15(21(24,25)26)9-16(7-14)22(27,28)29/h2-4,6-12H,5H2,1H3,(H,32,33)/t12-/m1/s1.

What are the key properties of N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?

N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 487.83 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 158560492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158560492 — identifiers, structure, computed properties (public domain)

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