3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid

C23H25F4N3O2 — CID 69165278

IUPAC3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3cccc(C#N)c3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3.C2HF3O2/c1-24-19-6-8-20(9-7-19)25-14-18-12-17(5-10-21(18)22)16-4-2-3-15(11-16)13-23;3-2(4,5)1(6)7/h2-5,10-12,19-20,24-25H,6-9,14H2,1H3;(H,6,7)
InChIKeyAZNVJASAHJBDRD-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.62
Rot. Bonds5

About 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69165278) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID69165278
Molecular FormulaC23H25F4N3O2
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3cccc(C#N)c3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3.C2HF3O2/c1-24-19-6-8-20(9-7-19)25-14-18-12-17(5-10-21(18)22)16-4-2-3-15(11-16)13-23;3-2(4,5)1(6)7/h2-5,10-12,19-20,24-25H,6-9,14H2,1H3;(H,6,7)
InChIKeyAZNVJASAHJBDRD-UHFFFAOYSA-N
XLogP4.62
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534720
N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534722
1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534724
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44536005
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536486
1-hexyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536502
3-[[(1-Hexylpiperidin-4-yl)amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 44536506
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534738
Cinacalcet HCl acetic acid solvate
CID 139194752
(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile 2,2,2-trifluoroacetate
CID 66691683

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 69165278) is 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid is CNC1CCC(NCc2cc(-c3cccc(C#N)c3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AZNVJASAHJBDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3.C2HF3O2/c1-24-19-6-8-20(9-7-19)25-14-18-12-17(5-10-21(18)22)16-4-2-3-15(11-16)13-23;3-2(4,5)1(6)7/h2-5,10-12,19-20,24-25H,6-9,14H2,1H3;(H,6,7).
What are the key properties of 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 451.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69165278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).