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

C28H29ClF3N3O4 — CID 44524122

IUPAC4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O2.C2HF3O2/c1-29-13-15-30(16-14-29)18-22-17-21(7-12-25(22)32-2)19-5-10-24(11-6-19)28-26(31)20-3-8-23(27)9-4-20;3-2(4,5)1(6)7/h3-12,17H,13-16,18H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyOYBSSJXURVFBMG-UHFFFAOYSA-N
MW564.00 g/mol
LogP5.65
Rot. Bonds6

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

4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524122) has the molecular formula C28H29ClF3N3O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524122
Molecular FormulaC28H29ClF3N3O4
Molecular Weight564.00 g/mol
Exact Mass563.18
IUPAC Name4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O2.C2HF3O2/c1-29-13-15-30(16-14-29)18-22-17-21(7-12-25(22)32-2)19-5-10-24(11-6-19)28-26(31)20-3-8-23(27)9-4-20;3-2(4,5)1(6)7/h3-12,17H,13-16,18H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyOYBSSJXURVFBMG-UHFFFAOYSA-N
XLogP5.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524122) is 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OYBSSJXURVFBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2.C2HF3O2/c1-29-13-15-30(16-14-29)18-22-17-21(7-12-25(22)32-2)19-5-10-24(11-6-19)28-26(31)20-3-8-23(27)9-4-20;3-2(4,5)1(6)7/h3-12,17H,13-16,18H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).