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

C25H24ClF3N2O3 — CID 44524346

IUPAC4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClN2O.C2HF3O2/c1-16(2)25-15-17-6-8-18(9-7-17)20-4-3-5-22(14-20)26-23(27)19-10-12-21(24)13-11-19;3-2(4,5)1(6)7/h3-14,16,25H,15H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyUBDXZSQHJDVPHL-UHFFFAOYSA-N
MW492.93 g/mol
LogP6.39
Rot. Bonds6

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

4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524346) has the molecular formula C25H24ClF3N2O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524346
Molecular FormulaC25H24ClF3N2O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClN2O.C2HF3O2/c1-16(2)25-15-17-6-8-18(9-7-17)20-4-3-5-22(14-20)26-23(27)19-10-12-21(24)13-11-19;3-2(4,5)1(6)7/h3-14,16,25H,15H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyUBDXZSQHJDVPHL-UHFFFAOYSA-N
XLogP6.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524346) is 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBDXZSQHJDVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O.C2HF3O2/c1-16(2)25-15-17-6-8-18(9-7-17)20-4-3-5-22(14-20)26-23(27)19-10-12-21(24)13-11-19;3-2(4,5)1(6)7/h3-14,16,25H,15H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.93 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).