N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

C28H26ClF3N8O3 — CID 66859197

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(-n3ccnc3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClN8O.C2HF3O2/c1-36-23-14-19(7-10-22(23)34-15-24(27)29-17-34)30-26-31-25-21(4-2-3-12-35(25)32-26)18-5-8-20(9-6-18)33-13-11-28-16-33;3-2(4,5)1(6)7/h5-11,13-17,21H,2-4,12H2,1H3,(H,30,32);(H,6,7)
InChIKeyVPHQHJQWVLXNJX-UHFFFAOYSA-N
MW615.02 g/mol
LogP6.00
Rot. Bonds6

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66859197) has the molecular formula C28H26ClF3N8O3 and a molecular weight of 615.02 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID66859197
Molecular FormulaC28H26ClF3N8O3
Molecular Weight615.02 g/mol
Exact Mass614.18
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(-n3ccnc3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClN8O.C2HF3O2/c1-36-23-14-19(7-10-22(23)34-15-24(27)29-17-34)30-26-31-25-21(4-2-3-12-35(25)32-26)18-5-8-20(9-6-18)33-13-11-28-16-33;3-2(4,5)1(6)7/h5-11,13-17,21H,2-4,12H2,1H3,(H,30,32);(H,6,7)
InChIKeyVPHQHJQWVLXNJX-UHFFFAOYSA-N
XLogP6.00
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 66859197) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3n(n2)CCCCC3c2ccc(-n3ccnc3)cc2)ccc1-n1cnc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VPHQHJQWVLXNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O.C2HF3O2/c1-36-23-14-19(7-10-22(23)34-15-24(27)29-17-34)30-26-31-25-21(4-2-3-12-35(25)32-26)18-5-8-20(9-6-18)33-13-11-28-16-33;3-2(4,5)1(6)7/h5-11,13-17,21H,2-4,12H2,1H3,(H,30,32);(H,6,7).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 615.02 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66859197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).