3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide

C26H22F3N5O5 — CID 46049134

About 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide

3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide (PubChem CID 46049134) has the molecular formula C26H22F3N5O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• PubChem CID: 46049134
• Molecular Formula: C26H22F3N5O5
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.16
• IUPAC Name: 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
• SMILES: O=C(Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H22F3N5O5/c27-26(28,29)18-4-2-1-3-17(18)25(37)34-11-7-16(8-12-34)32-24(36)21-22(31-10-9-30-21)33-23(35)15-5-6-19-20(13-15)39-14-38-19/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,32,36)(H,31,33,35)
• InChIKey: RWRSWXBZMNGCBD-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide (CID 46049134) is 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide is O=C(Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide?

The InChIKey is RWRSWXBZMNGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O5/c27-26(28,29)18-4-2-1-3-17(18)25(37)34-11-7-16(8-12-34)32-24(36)21-22(31-10-9-30-21)33-23(35)15-5-6-19-20(13-15)39-14-38-19/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,32,36)(H,31,33,35).

What are the key properties of 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide?

3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 46049134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).