2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid

C28H24F3N5O4 — CID 135437966

IUPAC2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid
SMILESNC(CCc1ccccc1)C(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N5O2.C2HF3O2/c27-21(12-11-16-7-3-1-4-8-16)26(33)29-18-13-19-23-20(15-28-31-25(19)32)24(30-22(23)14-18)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,13-15,21,30H,11-12,27H2,(H,29,33)(H,31,32);(H,6,7)
InChIKeyFTQFJXNCHUTHHY-UHFFFAOYSA-N
MW551.53 g/mol
LogP4.44
Rot. Bonds6

About 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid

2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 135437966) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID135437966
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid
SMILESNC(CCc1ccccc1)C(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N5O2.C2HF3O2/c27-21(12-11-16-7-3-1-4-8-16)26(33)29-18-13-19-23-20(15-28-31-25(19)32)24(30-22(23)14-18)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,13-15,21,30H,11-12,27H2,(H,29,33)(H,31,32);(H,6,7)
InChIKeyFTQFJXNCHUTHHY-UHFFFAOYSA-N
XLogP4.44
TPSA149.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid (CID 135437966) is 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid is NC(CCc1ccccc1)C(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FTQFJXNCHUTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2.C2HF3O2/c27-21(12-11-16-7-3-1-4-8-16)26(33)29-18-13-19-23-20(15-28-31-25(19)32)24(30-22(23)14-18)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,13-15,21,30H,11-12,27H2,(H,29,33)(H,31,32);(H,6,7).
What are the key properties of 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135437966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).