(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one

C26H24F3N3O3 — CID 122600845

IUPAC(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(C(F)(F)F)nc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C26H24F3N3O3/c1-35-22-9-5-8-19(13-22)15-32-21(12-18-6-3-2-4-7-18)16-31(17-24(32)33)25(34)20-10-11-23(30-14-20)26(27,28)29/h2-11,13-14,21H,12,15-17H2,1H3/t21-/m0/s1
InChIKeyIVOKYWRNGDTSDA-NRFANRHFSA-N
MW483.49 g/mol
LogP4.20
Rot. Bonds6

About (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one

(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one (PubChem CID 122600845) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
PubChem CID122600845
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(C(F)(F)F)nc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C26H24F3N3O3/c1-35-22-9-5-8-19(13-22)15-32-21(12-18-6-3-2-4-7-18)16-31(17-24(32)33)25(34)20-10-11-23(30-14-20)26(27,28)29/h2-11,13-14,21H,12,15-17H2,1H3/t21-/m0/s1
InChIKeyIVOKYWRNGDTSDA-NRFANRHFSA-N
XLogP4.20
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one (CID 122600845) is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc(C(F)(F)F)nc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one?
The InChIKey is IVOKYWRNGDTSDA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-35-22-9-5-8-19(13-22)15-32-21(12-18-6-3-2-4-7-18)16-31(17-24(32)33)25(34)20-10-11-23(30-14-20)26(27,28)29/h2-11,13-14,21H,12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one?
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one has a molecular weight of 483.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 122600845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).