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)

C26H23F7N4O4 — CID 155851491

IUPAC4-[(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)
SMILESFc1ccc(CN2CC3Cc4cnc(Nc5ccccc5)nc4C3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21FN4.2C2HF3O2/c23-18-8-6-15(7-9-18)12-27-13-17-10-16-11-24-22(26-21(16)20(17)14-27)25-19-4-2-1-3-5-19;2*3-2(4,5)1(6)7/h1-9,11,17,20H,10,12-14H2,(H,24,25,26);2*(H,6,7)
InChIKeyYMGSDNRVOIRXLN-UHFFFAOYSA-N
MW588.48 g/mol
LogP5.40
Rot. Bonds4

About 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)

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) (PubChem CID 155851491) has the molecular formula C26H23F7N4O4 and a molecular weight of 588.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[(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)
PubChem CID155851491
Molecular FormulaC26H23F7N4O4
Molecular Weight588.48 g/mol
Exact Mass588.16
IUPAC Name4-[(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)
SMILESFc1ccc(CN2CC3Cc4cnc(Nc5ccccc5)nc4C3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21FN4.2C2HF3O2/c23-18-8-6-15(7-9-18)12-27-13-17-10-16-11-24-22(26-21(16)20(17)14-27)25-19-4-2-1-3-5-19;2*3-2(4,5)1(6)7/h1-9,11,17,20H,10,12-14H2,(H,24,25,26);2*(H,6,7)
InChIKeyYMGSDNRVOIRXLN-UHFFFAOYSA-N
XLogP5.40
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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) with MolForge

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Related Compounds

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
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736
5-[(4-fluorophenyl)methyl]-12-(4-methoxyphenyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
CID 155860231
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
(3aS,6aR)-2-(pyridin-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686121
2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 171692425
(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid
CID 155826550
1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117073639
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155853613
10-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,6,10-triazatricyclo[6.3.0.02,6]undeca-2,4-diene-5-carboxamide
CID 131671268

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Fc1ccc(CN2CC3Cc4cnc(Nc5ccccc5)nc4C3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is YMGSDNRVOIRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4.2C2HF3O2/c23-18-8-6-15(7-9-18)12-27-13-17-10-16-11-24-22(26-21(16)20(17)14-27)25-19-4-2-1-3-5-19;2*3-2(4,5)1(6)7/h1-9,11,17,20H,10,12-14H2,(H,24,25,26);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 588.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155851491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).