3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C29H30ClF4N3O4 — CID 44524621

About 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524621) has the molecular formula C29H30ClF4N3O4 and a molecular weight of 596.02 g/mol. Its IUPAC name is 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524621
• Molecular Formula: C29H30ClF4N3O4
• Molecular Weight: 596.02 g/mol
• Exact Mass: 595.19
• IUPAC Name: 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClFN3O2.C2HF3O2/c1-31-11-4-12-32(14-13-31)18-22-15-19(8-10-26(22)34-2)20-7-9-25(24(29)17-20)30-27(33)21-5-3-6-23(28)16-21;3-2(4,5)1(6)7/h3,5-10,15-17H,4,11-14,18H2,1-2H3,(H,30,33);(H,6,7)
• InChIKey: KLKVDCFODHOXIA-UHFFFAOYSA-N
• XLogP: 6.18
• 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	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524621) is 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is KLKVDCFODHOXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O2.C2HF3O2/c1-31-11-4-12-32(14-13-31)18-22-15-19(8-10-26(22)34-2)20-7-9-25(24(29)17-20)30-27(33)21-5-3-6-23(28)16-21;3-2(4,5)1(6)7/h3,5-10,15-17H,4,11-14,18H2,1-2H3,(H,30,33);(H,6,7).

What are the key properties of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.02 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).