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

C26H24F3N3O3 — CID 44524268

IUPAC4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O.C2HF3O2/c1-17(2)26-16-19-5-7-20(8-6-19)21-11-13-23(14-12-21)27-24(28)22-9-3-18(15-25)4-10-22;3-2(4,5)1(6)7/h3-14,17,26H,16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyWWOOPXXDOATJKF-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.61
Rot. Bonds6

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

4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524268) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524268
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NCc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N3O.C2HF3O2/c1-17(2)26-16-19-5-7-20(8-6-19)21-11-13-23(14-12-21)27-24(28)22-9-3-18(15-25)4-10-22;3-2(4,5)1(6)7/h3-14,17,26H,16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyWWOOPXXDOATJKF-UHFFFAOYSA-N
XLogP5.61
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524386
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
2,2,2-trifluoro-N-[4-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 15498276
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[(carbamoylamino)methyl]-N-(4-cyanophenyl)benzamide
CID 35614200
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
4-[[4-(4-cyanophenyl)phenoxy]methyl]-N-phenylbenzamide
CID 7670252
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
4-cyano-N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524132
N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-4-phenylbenzamide
CID 55610839

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524268) is 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)NCc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWOOPXXDOATJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O.C2HF3O2/c1-17(2)26-16-19-5-7-20(8-6-19)21-11-13-23(14-12-21)27-24(28)22-9-3-18(15-25)4-10-22;3-2(4,5)1(6)7/h3-14,17,26H,16H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).