4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C29H30ClF4N3O4 — CID 44528632

About 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44528632) has the molecular formula C29H30ClF4N3O4 and a molecular weight of 596.02 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528632
• Molecular Formula: C29H30ClF4N3O4
• Molecular Weight: 596.02 g/mol
• Exact Mass: 595.19
• IUPAC Name: 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClFN3O2.C2HF3O2/c1-31-12-11-21(17-31)34-26-9-7-19(22-4-2-3-5-23(22)26)15-32-13-10-20(16-32)30-27(33)18-6-8-24(28)25(29)14-18;3-2(4,5)1(6)7/h2-9,14,20-21H,10-13,15-17H2,1H3,(H,30,33);(H,6,7)/t20-,21?;/m0./s1
• InChIKey: YTDUHRLPEHLFQC-FQQMSVSDSA-N
• XLogP: 5.35
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.02
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44528632) is 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is CN1CCC(Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F.

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

The InChIKey is YTDUHRLPEHLFQC-FQQMSVSDSA-N. The full InChI is InChI=1S/C27H29ClFN3O2.C2HF3O2/c1-31-12-11-21(17-31)34-26-9-7-19(22-4-2-3-5-23(22)26)15-32-13-10-20(16-32)30-27(33)18-6-8-24(28)25(29)14-18;3-2(4,5)1(6)7/h2-9,14,20-21H,10-13,15-17H2,1H3,(H,30,33);(H,6,7)/t20-,21?;/m0./s1.

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

4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.02 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).