(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid

C23H24F3N3O3 — CID 87987345

IUPAC(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)27-11-12-29-18(13-27)14-28(22(31)32)15-19(29)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,31,32)/t18-,19?/m0/s1
InChIKeyVVZKJBRJQQGATI-OYKVQYDMSA-N
MW447.46 g/mol
LogP3.26
Rot. Bonds3

About (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid

(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 87987345) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
PubChem CID87987345
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
SMILESO=C(O)N1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)27-11-12-29-18(13-27)14-28(22(31)32)15-19(29)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,31,32)/t18-,19?/m0/s1
InChIKeyVVZKJBRJQQGATI-OYKVQYDMSA-N
XLogP3.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid (CID 87987345) is (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid is O=C(O)N1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C(F)(F)F)C[C@H]2C1.
What is the InChIKey of (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is VVZKJBRJQQGATI-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)27-11-12-29-18(13-27)14-28(22(31)32)15-19(29)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,31,32)/t18-,19?/m0/s1.
What are the key properties of (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
(9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 447.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-benzhydryl-8-(2,2,2-trifluoroacetyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 87987345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).