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

C29H32F3N3O4 — CID 44524342

IUPACN-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccccc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-29-14-7-15-30(17-16-29)20-24-18-23(12-13-26(24)32-2)22-10-6-11-25(19-22)28-27(31)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-6,8-13,18-19H,7,14-17,20H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyJYJRXBCPORXJNM-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.39
Rot. Bonds6

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

N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524342) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524342
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC NameN-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ccccc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-29-14-7-15-30(17-16-29)20-24-18-23(12-13-26(24)32-2)22-10-6-11-25(19-22)28-27(31)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-6,8-13,18-19H,7,14-17,20H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyJYJRXBCPORXJNM-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-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524342) is 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 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 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)c3ccccc3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JYJRXBCPORXJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-29-14-7-15-30(17-16-29)20-24-18-23(12-13-26(24)32-2)22-10-6-11-25(19-22)28-27(31)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-6,8-13,18-19H,7,14-17,20H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
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 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-[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 44524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).