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

C29H31F4N3O4 — CID 44524326

IUPAC3-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)c3cccc(F)c3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30FN3O2.C2HF3O2/c1-30-12-5-13-31(15-14-30)19-23-16-21(10-11-26(23)33-2)20-6-4-9-25(18-20)29-27(32)22-7-3-8-24(28)17-22;3-2(4,5)1(6)7/h3-4,6-11,16-18H,5,12-15,19H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyRVRBJEMOLLEMPT-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.52
Rot. Bonds6

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

3-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524326) has the molecular formula C29H31F4N3O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 3-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 Name3-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524326
Molecular FormulaC29H31F4N3O4
Molecular Weight561.58 g/mol
Exact Mass561.23
IUPAC Name3-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)c3cccc(F)c3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30FN3O2.C2HF3O2/c1-30-12-5-13-31(15-14-30)19-23-16-21(10-11-26(23)33-2)20-6-4-9-25(18-20)29-27(32)22-7-3-8-24(28)17-22;3-2(4,5)1(6)7/h3-4,6-11,16-18H,5,12-15,19H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyRVRBJEMOLLEMPT-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 3-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 3-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524326) is 3-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 3-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 3-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)c3cccc(F)c3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-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 RVRBJEMOLLEMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2.C2HF3O2/c1-30-12-5-13-31(15-14-30)19-23-16-21(10-11-26(23)33-2)20-6-4-9-25(18-20)29-27(32)22-7-3-8-24(28)17-22;3-2(4,5)1(6)7/h3-4,6-11,16-18H,5,12-15,19H2,1-2H3,(H,29,32);(H,6,7).
What are the key properties of 3-fluoro-N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-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 3-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 44524326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).