2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)

C36H39F13N4O10 — CID 117077524

About 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)

2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 117077524) has the molecular formula C36H39F13N4O10 and a molecular weight of 934.70 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077524
• Molecular Formula: C36H39F13N4O10
• Molecular Weight: 934.70 g/mol
• Exact Mass: 934.25
• IUPAC Name: 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN2CCC(CNc3cc(F)c(-c4ccncc4)cc3OCCN(C)C)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35FN4O2.4C2HF3O2/c1-32(2)13-14-35-28-16-25(23-7-10-30-11-8-23)26(29)17-27(28)31-18-22-9-12-33(20-22)19-21-5-4-6-24(15-21)34-3;4*3-2(4,5)1(6)7/h4-8,10-11,15-17,22,31H,9,12-14,18-20H2,1-3H3;4*(H,6,7)
• InChIKey: BYZKOHXEGFZDHP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 199.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid) (CID 117077524) is 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2CCC(CNc3cc(F)c(-c4ccncc4)cc3OCCN(C)C)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BYZKOHXEGFZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2.4C2HF3O2/c1-32(2)13-14-35-28-16-25(23-7-10-30-11-8-23)26(29)17-27(28)31-18-22-9-12-33(20-22)19-21-5-4-6-24(15-21)34-3;4*3-2(4,5)1(6)7/h4-8,10-11,15-17,22,31H,9,12-14,18-20H2,1-3H3;4*(H,6,7).

What are the key properties of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid)?

2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 934.70 g/mol, XLogP of 7.30, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-pyridin-4-ylaniline;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).