(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one

C26H22F3N3O2S — CID 91084218

IUPAC(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cc(C(F)(F)F)cc(C)n3)cs2)C(c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C26H22F3N3O2S/c1-14-8-18(26(27,28)29)11-19(31-14)17-10-21(35-13-17)25(2)12-22(30)32(3)24(33)23(25)16-4-5-20-15(9-16)6-7-34-20/h4-11,13,23,30H,12H2,1-3H3/b30-22-/t23?,25-/m1/s1
InChIKeyHSGAKRAKHHSHQK-NPJODPALSA-N
MW497.54 g/mol
LogP6.76
Rot. Bonds3

About (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one

(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one (PubChem CID 91084218) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
PubChem CID91084218
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cc(C(F)(F)F)cc(C)n3)cs2)C(c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C26H22F3N3O2S/c1-14-8-18(26(27,28)29)11-19(31-14)17-10-21(35-13-17)25(2)12-22(30)32(3)24(33)23(25)16-4-5-20-15(9-16)6-7-34-20/h4-11,13,23,30H,12H2,1-3H3/b30-22-/t23?,25-/m1/s1
InChIKeyHSGAKRAKHHSHQK-NPJODPALSA-N
XLogP6.76
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The IUPAC name of (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one (CID 91084218) is (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one.
What is the SMILES notation for (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The canonical SMILES for (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3cc(C(F)(F)F)cc(C)n3)cs2)C(c2ccc3occc3c2)C(=O)N1C.
What is the InChIKey of (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The InChIKey is HSGAKRAKHHSHQK-NPJODPALSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-14-8-18(26(27,28)29)11-19(31-14)17-10-21(35-13-17)25(2)12-22(30)32(3)24(33)23(25)16-4-5-20-15(9-16)6-7-34-20/h4-11,13,23,30H,12H2,1-3H3/b30-22-/t23?,25-/m1/s1.
What are the key properties of (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
(4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one has a molecular weight of 497.54 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 91084218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).