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

C25H29ClF3N3O2 — CID 159888925

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

2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone (PubChem CID 159888925) has the molecular formula C25H29ClF3N3O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
• PubChem CID: 159888925
• Molecular Formula: C25H29ClF3N3O2
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.19
• IUPAC Name: 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CNC[C@@H](C(F)(F)F)C1
• InChI: InChI=1S/C25H29ClF3N3O2/c26-23-15-32-21(11-24(33)18-8-19(14-30-13-18)25(27,28)29)10-22(23)17-2-1-3-20(9-17)31-12-16-4-6-34-7-5-16/h1-3,9-10,15-16,18-19,30-31H,4-8,11-14H2/t18-,19+/m1/s1
• InChIKey: NUMNQBOLIBFNDG-MOPGFXCFSA-N
• XLogP: 5.14
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone (CID 159888925) is 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone.

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

The canonical SMILES for 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CNC[C@@H](C(F)(F)F)C1.

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

The InChIKey is NUMNQBOLIBFNDG-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H29ClF3N3O2/c26-23-15-32-21(11-24(33)18-8-19(14-30-13-18)25(27,28)29)10-22(23)17-2-1-3-20(9-17)31-12-16-4-6-34-7-5-16/h1-3,9-10,15-16,18-19,30-31H,4-8,11-14H2/t18-,19+/m1/s1.

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

2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone has a molecular weight of 495.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 159888925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).