N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

C26H35F3N6O4 — CID 155866108

IUPACN-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCC3(CCc4nnc(C(=O)NCCN(C)C)n4CC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N6O2.C2HF3O2/c1-17-13-18(2)15-19(14-17)23(32)29-10-7-24(16-29)6-5-20-26-27-21(30(20)11-8-24)22(31)25-9-12-28(3)4;3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3,(H,25,31);(H,6,7)
InChIKeyBUIKTFXOCBKWFP-UHFFFAOYSA-N
MW552.60 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155866108) has the molecular formula C26H35F3N6O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155866108
Molecular FormulaC26H35F3N6O4
Molecular Weight552.60 g/mol
Exact Mass552.27
IUPAC NameN-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCC3(CCc4nnc(C(=O)NCCN(C)C)n4CC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N6O2.C2HF3O2/c1-17-13-18(2)15-19(14-17)23(32)29-10-7-24(16-29)6-5-20-26-27-21(30(20)11-8-24)22(31)25-9-12-28(3)4;3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3,(H,25,31);(H,6,7)
InChIKeyBUIKTFXOCBKWFP-UHFFFAOYSA-N
XLogP2.69
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155866108) is N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(C(=O)N2CCC3(CCc4nnc(C(=O)NCCN(C)C)n4CC3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUIKTFXOCBKWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C2HF3O2/c1-17-13-18(2)15-19(14-17)23(32)29-10-7-24(16-29)6-5-20-26-27-21(30(20)11-8-24)22(31)25-9-12-28(3)4;3-2(4,5)1(6)7/h13-15H,5-12,16H2,1-4H3,(H,25,31);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.60 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).