2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C27H23Cl2F6N3O6 — CID 45488754

About 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45488754) has the molecular formula C27H23Cl2F6N3O6 and a molecular weight of 670.39 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 45488754
• Molecular Formula: C27H23Cl2F6N3O6
• Molecular Weight: 670.39 g/mol
• Exact Mass: 669.09
• IUPAC Name: 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(COC(c1ccccc1)c1c(Cl)cncc1Cl)N1CCC(c2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21Cl2N3O2.2C2HF3O2/c24-18-12-26-13-19(25)22(18)23(16-6-2-1-3-7-16)30-15-21(29)28-11-9-17(14-28)20-8-4-5-10-27-20;2*3-2(4,5)1(6)7/h1-8,10,12-13,17,23H,9,11,14-15H2;2*(H,6,7)
• InChIKey: AXAZREHRORAQTE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.39
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 45488754) is 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(COC(c1ccccc1)c1c(Cl)cncc1Cl)N1CCC(c2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AXAZREHRORAQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2.2C2HF3O2/c24-18-12-26-13-19(25)22(18)23(16-6-2-1-3-7-16)30-15-21(29)28-11-9-17(14-28)20-8-4-5-10-27-20;2*3-2(4,5)1(6)7/h1-8,10,12-13,17,23H,9,11,14-15H2;2*(H,6,7).

What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 670.39 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichloro-4-pyridinyl)-phenylmethoxy]-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45488754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).