3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C26H26ClF3N2O4 — CID 44524146

IUPAC3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2O2.C2HF3O2/c1-16(2)26-15-20-13-18(9-12-23(20)29-3)17-7-10-22(11-8-17)27-24(28)19-5-4-6-21(25)14-19;3-2(4,5)1(6)7/h4-14,16,26H,15H2,1-3H3,(H,27,28);(H,6,7)
InChIKeyJUEZWAFMUXIISG-UHFFFAOYSA-N
MW522.95 g/mol
LogP6.40
Rot. Bonds7

About 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524146) has the molecular formula C26H26ClF3N2O4 and a molecular weight of 522.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524146
Molecular FormulaC26H26ClF3N2O4
Molecular Weight522.95 g/mol
Exact Mass522.15
IUPAC Name3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2O2.C2HF3O2/c1-16(2)26-15-20-13-18(9-12-23(20)29-3)17-7-10-22(11-8-17)27-24(28)19-5-4-6-21(25)14-19;3-2(4,5)1(6)7/h4-14,16,26H,15H2,1-3H3,(H,27,28);(H,6,7)
InChIKeyJUEZWAFMUXIISG-UHFFFAOYSA-N
XLogP6.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524146) is 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JUEZWAFMUXIISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2.C2HF3O2/c1-16(2)26-15-20-13-18(9-12-23(20)29-3)17-7-10-22(11-8-17)27-24(28)19-5-4-6-21(25)14-19;3-2(4,5)1(6)7/h4-14,16,26H,15H2,1-3H3,(H,27,28);(H,6,7).
What are the key properties of 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.95 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).