3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C30H32Cl2F3N3O4 — CID 44534477

About 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534477) has the molecular formula C30H32Cl2F3N3O4 and a molecular weight of 626.50 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44534477
• Molecular Formula: C30H32Cl2F3N3O4
• Molecular Weight: 626.50 g/mol
• Exact Mass: 625.17
• IUPAC Name: 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC[C@H]1COc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31Cl2N3O2.C2HF3O2/c1-32-13-4-5-22(32)18-35-27-11-9-20(23-6-2-3-7-24(23)27)16-33-14-12-21(17-33)31-28(34)19-8-10-25(29)26(30)15-19;3-2(4,5)1(6)7/h2-3,6-11,15,21-22H,4-5,12-14,16-18H2,1H3,(H,31,34);(H,6,7)/t21-,22-;/m0./s1
• InChIKey: BLPWRXYOYAANJT-VROPFNGYSA-N
• XLogP: 6.26
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44534477) is 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is CN1CCC[C@H]1COc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BLPWRXYOYAANJT-VROPFNGYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2.C2HF3O2/c1-32-13-4-5-22(32)18-35-27-11-9-20(23-6-2-3-7-24(23)27)16-33-14-12-21(17-33)31-28(34)19-8-10-25(29)26(30)15-19;3-2(4,5)1(6)7/h2-3,6-11,15,21-22H,4-5,12-14,16-18H2,1H3,(H,31,34);(H,6,7)/t21-,22-;/m0./s1.

What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.50 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(3S)-1-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).