N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3N5O3 — CID 69180109

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O.C2HF3O2/c1-2-23-24(30(28-27-23)22-7-4-3-5-8-22)25(31)26-20-12-11-18-13-15-29(21-9-6-10-21)16-14-19(18)17-20;3-2(4,5)1(6)7/h3-5,7-8,11-12,17,21H,2,6,9-10,13-16H2,1H3,(H,26,31);(H,6,7)
InChIKeyCNHAXGHTGQZRGC-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.67
Rot. Bonds5

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69180109) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69180109
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O.C2HF3O2/c1-2-23-24(30(28-27-23)22-7-4-3-5-8-22)25(31)26-20-12-11-18-13-15-29(21-9-6-10-21)16-14-19(18)17-20;3-2(4,5)1(6)7/h3-5,7-8,11-12,17,21H,2,6,9-10,13-16H2,1H3,(H,26,31);(H,6,7)
InChIKeyCNHAXGHTGQZRGC-UHFFFAOYSA-N
XLogP4.67
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69182814
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 69181474
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181366
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180743
1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181187
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,5-diphenylpyrazole-4-carboxamide;hydrochloride
CID 69182841
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 69184943
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-benzothiophene-3-carboxamide
CID 69180077
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 69183178
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2,5-oxadiazole-3-carboxamide
CID 11738472
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylurea;hydrochloride
CID 44529387
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thiophene-3-carboxamide
CID 11472860

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69180109) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCc1nnn(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CNHAXGHTGQZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O.C2HF3O2/c1-2-23-24(30(28-27-23)22-7-4-3-5-8-22)25(31)26-20-12-11-18-13-15-29(21-9-6-10-21)16-14-19(18)17-20;3-2(4,5)1(6)7/h3-5,7-8,11-12,17,21H,2,6,9-10,13-16H2,1H3,(H,26,31);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69180109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).