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

C29H32F3N3O4 — CID 44524168

IUPACN-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-29-15-6-16-30(18-17-29)20-24-19-23(11-14-26(24)32-2)21-9-12-25(13-10-21)28-27(31)22-7-4-3-5-8-22;3-2(4,5)1(6)7/h3-5,7-14,19H,6,15-18,20H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyNGJZMKJNSRGJJL-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.39
Rot. Bonds6

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

N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524168) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524168
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC NameN-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-29-15-6-16-30(18-17-29)20-24-19-23(11-14-26(24)32-2)21-9-12-25(13-10-21)28-27(31)22-7-4-3-5-8-22;3-2(4,5)1(6)7/h3-5,7-14,19H,6,15-18,20H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyNGJZMKJNSRGJJL-UHFFFAOYSA-N
XLogP5.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524168) is N-[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 N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[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)c3ccccc3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NGJZMKJNSRGJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-29-15-6-16-30(18-17-29)20-24-19-23(11-14-26(24)32-2)21-9-12-25(13-10-21)28-27(31)22-7-4-3-5-8-22;3-2(4,5)1(6)7/h3-5,7-14,19H,6,15-18,20H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
N-[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 543.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 44524168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).