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

C29H31F4N3O4 — CID 44524302

IUPAC4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30FN3O2.C2HF3O2/c1-30-13-4-14-31(16-15-30)19-23-17-22(9-12-26(23)33-2)21-5-3-6-25(18-21)29-27(32)20-7-10-24(28)11-8-20;3-2(4,5)1(6)7/h3,5-12,17-18H,4,13-16,19H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyAZNBZMLPNHYWDT-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.52
Rot. Bonds6

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

4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524302) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524302
Molecular FormulaC29H31F4N3O4
Molecular Weight561.58 g/mol
Exact Mass561.23
IUPAC Name4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30FN3O2.C2HF3O2/c1-30-13-4-14-31(16-15-30)19-23-17-22(9-12-26(23)33-2)21-5-3-6-25(18-21)29-27(32)20-7-10-24(28)11-8-20;3-2(4,5)1(6)7/h3,5-12,17-18H,4,13-16,19H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyAZNBZMLPNHYWDT-UHFFFAOYSA-N
XLogP5.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524302) is 4-fluoro-N-[3-[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 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AZNBZMLPNHYWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2.C2HF3O2/c1-30-13-4-14-31(16-15-30)19-23-17-22(9-12-26(23)33-2)21-5-3-6-25(18-21)29-27(32)20-7-10-24(28)11-8-20;3-2(4,5)1(6)7/h3,5-12,17-18H,4,13-16,19H2,1-2H3,(H,29,32);(H,6,7).
What are the key properties of 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).