3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C28H25F6N5O4 — CID 155863795

IUPAC3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(CN2CC3Cc4cnc(NCc5ccccc5)nc4C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5.2C2HF3O2/c25-11-18-7-4-8-19(9-18)14-29-15-21-10-20-13-27-24(28-23(20)22(21)16-29)26-12-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,13,21-22H,10,12,14-16H2,(H,26,27,28);2*(H,6,7)
InChIKeyXALYIGFRWPASTB-UHFFFAOYSA-N
MW609.53 g/mol
LogP5.00
Rot. Bonds5

About 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863795) has the molecular formula C28H25F6N5O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863795
Molecular FormulaC28H25F6N5O4
Molecular Weight609.53 g/mol
Exact Mass609.18
IUPAC Name3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc(CN2CC3Cc4cnc(NCc5ccccc5)nc4C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5.2C2HF3O2/c25-11-18-7-4-8-19(9-18)14-29-15-21-10-20-13-27-24(28-23(20)22(21)16-29)26-12-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,13,21-22H,10,12,14-16H2,(H,26,27,28);2*(H,6,7)
InChIKeyXALYIGFRWPASTB-UHFFFAOYSA-N
XLogP5.00
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[(4-fluorophenyl)methyl]-N-phenyl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-11-amine;bis(2,2,2-trifluoroacetic acid)
CID 155851491
3-[[(2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl)amino]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823631
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124809689
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
N-benzyl-7-[(3-cyanophenyl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134806201
3-[[[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]amino]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 146133712

Frequently Asked Questions

What is the IUPAC name of 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155863795) is 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(CN2CC3Cc4cnc(NCc5ccccc5)nc4C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XALYIGFRWPASTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5.2C2HF3O2/c25-11-18-7-4-8-19(9-18)14-29-15-21-10-20-13-27-24(28-23(20)22(21)16-29)26-12-17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-9,13,21-22H,10,12,14-16H2,(H,26,27,28);2*(H,6,7).
What are the key properties of 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 609.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[11-(benzylamino)-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).