2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C24H28ClF3N4O2 — CID 58284806

About 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 58284806) has the molecular formula C24H28ClF3N4O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• PubChem CID: 58284806
• Molecular Formula: C24H28ClF3N4O2
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.19
• IUPAC Name: 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2ccc(C(F)(F)F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1
• InChI: InChI=1S/C24H28ClF3N4O2/c25-20-14-30-17(11-22(33)16-2-1-7-29-13-16)10-18(20)21-4-3-19(24(26,27)28)23(32-21)31-12-15-5-8-34-9-6-15/h3-4,10,14-16,29H,1-2,5-9,11-13H2,(H,31,32)/t16-/m1/s1
• InChIKey: JNXUERQCGGJFJE-MRXNPFEDSA-N
• XLogP: 4.77
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 58284806) is 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is O=C(Cc1cc(-c2ccc(C(F)(F)F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1.

What is the InChIKey of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The InChIKey is JNXUERQCGGJFJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClF3N4O2/c25-20-14-30-17(11-22(33)16-2-1-7-29-13-16)10-18(20)21-4-3-19(24(26,27)28)23(32-21)31-12-15-5-8-34-9-6-15/h3-4,10,14-16,29H,1-2,5-9,11-13H2,(H,31,32)/t16-/m1/s1.

What are the key properties of 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 496.96 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 58284806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).