9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

C26H24F7N7O4 — CID 87181768

IUPAC9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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(OC(F)(F)F)c(F)c2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F4N7O2.C2HF3O2/c1-14-29-13-35(32-14)19-8-7-16(12-21(19)36-2)30-23-31-22-17(5-3-4-10-34(22)33-23)15-6-9-20(18(25)11-15)37-24(26,27)28;3-2(4,5)1(6)7/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyFJVNBGPRWLZSIS-UHFFFAOYSA-N
MW631.51 g/mol
LogP5.91
Rot. Bonds6

About 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid

9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 87181768) has the molecular formula C26H24F7N7O4 and a molecular weight of 631.51 g/mol. Its IUPAC name is 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID87181768
Molecular FormulaC26H24F7N7O4
Molecular Weight631.51 g/mol
Exact Mass631.18
IUPAC Name9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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(OC(F)(F)F)c(F)c2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F4N7O2.C2HF3O2/c1-14-29-13-35(32-14)19-8-7-16(12-21(19)36-2)30-23-31-22-17(5-3-4-10-34(22)33-23)15-6-9-20(18(25)11-15)37-24(26,27)28;3-2(4,5)1(6)7/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyFJVNBGPRWLZSIS-UHFFFAOYSA-N
XLogP5.91
TPSA129.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid (CID 87181768) is 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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(OC(F)(F)F)c(F)c2)ccc1-n1cnc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FJVNBGPRWLZSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O2.C2HF3O2/c1-14-29-13-35(32-14)19-8-7-16(12-21(19)36-2)30-23-31-22-17(5-3-4-10-34(22)33-23)15-6-9-20(18(25)11-15)37-24(26,27)28;3-2(4,5)1(6)7/h6-9,11-13,17H,3-5,10H2,1-2H3,(H,30,33);(H,6,7).
What are the key properties of 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid?
9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 631.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-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 87181768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).