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

C25H26F3N5O3 — CID 69182814

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cnnn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c29-23(22-16-24-26-28(22)21-5-2-1-3-6-21)25-19-10-9-17-11-13-27(20-7-4-8-20)14-12-18(17)15-19;3-2(4,5)1(6)7/h1-3,5-6,9-10,15-16,20H,4,7-8,11-14H2,(H,25,29);(H,6,7)
InChIKeyRPJBPWGPVOXIHY-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.11
Rot. Bonds4

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

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69182814) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69182814
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cnnn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c29-23(22-16-24-26-28(22)21-5-2-1-3-6-21)25-19-10-9-17-11-13-27(20-7-4-8-20)14-12-18(17)15-19;3-2(4,5)1(6)7/h1-3,5-6,9-10,15-16,20H,4,7-8,11-14H2,(H,25,29);(H,6,7)
InChIKeyRPJBPWGPVOXIHY-UHFFFAOYSA-N
XLogP4.11
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-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)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69182814) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-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)-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)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cnnn1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RPJBPWGPVOXIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C2HF3O2/c29-23(22-16-24-26-28(22)21-5-2-1-3-6-21)25-19-10-9-17-11-13-27(20-7-4-8-20)14-12-18(17)15-19;3-2(4,5)1(6)7/h1-3,5-6,9-10,15-16,20H,4,7-8,11-14H2,(H,25,29);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 4.11, 4 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)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69182814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).