N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid

C26H22ClF3N6O4 — CID 69015200

IUPACN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClN6O2.C2HF3O2/c1-14-9-19(33-31-14)12-22(32)29-21-8-7-18-11-16(21)6-5-15-3-2-4-17(10-15)28-24-26-13-20(25)23(27-18)30-24;3-2(4,5)1(6)7/h2-4,7-11,13H,5-6,12H2,1H3,(H,29,32)(H2,26,27,28,30);(H,6,7)
InChIKeyHVORFSQWMXSPJI-UHFFFAOYSA-N
MW574.95 g/mol
LogP5.83
Rot. Bonds3

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69015200) has the molecular formula C26H22ClF3N6O4 and a molecular weight of 574.95 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID69015200
Molecular FormulaC26H22ClF3N6O4
Molecular Weight574.95 g/mol
Exact Mass574.13
IUPAC NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClN6O2.C2HF3O2/c1-14-9-19(33-31-14)12-22(32)29-21-8-7-18-11-16(21)6-5-15-3-2-4-17(10-15)28-24-26-13-20(25)23(27-18)30-24;3-2(4,5)1(6)7/h2-4,7-11,13H,5-6,12H2,1H3,(H,29,32)(H2,26,27,28,30);(H,6,7)
InChIKeyHVORFSQWMXSPJI-UHFFFAOYSA-N
XLogP5.83
TPSA142.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid (CID 69015200) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid is Cc1cc(CC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)on1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HVORFSQWMXSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2.C2HF3O2/c1-14-9-19(33-31-14)12-22(32)29-21-8-7-18-11-16(21)6-5-15-3-2-4-17(10-15)28-24-26-13-20(25)23(27-18)30-24;3-2(4,5)1(6)7/h2-4,7-11,13H,5-6,12H2,1H3,(H,29,32)(H2,26,27,28,30);(H,6,7).
What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.95 g/mol, XLogP of 5.83, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69015200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).