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

C25H19ClF3N3O2S — CID 91494416

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

(4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (PubChem CID 91494416) has the molecular formula C25H19ClF3N3O2S and a molecular weight of 517.96 g/mol. Its IUPAC name is (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
• PubChem CID: 91494416
• Molecular Formula: C25H19ClF3N3O2S
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.08
• IUPAC Name: (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
• SMILES: [H]/N=C1/C[C@](C)(c2cc(-c3ncc(C(F)(F)F)cc3Cl)cs2)C(c2ccc3occc3c2)C(=O)N1C
• InChI: InChI=1S/C25H19ClF3N3O2S/c1-24(19-8-15(12-35-19)22-17(26)9-16(11-31-22)25(27,28)29)10-20(30)32(2)23(33)21(24)14-3-4-18-13(7-14)5-6-34-18/h3-9,11-12,21,30H,10H2,1-2H3/b30-20-/t21?,24-/m1/s1
• InChIKey: SHNKYGGRZDGQIJ-YNZTZMCASA-N
• XLogP: 7.11
• TPSA: 70.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

The IUPAC name of (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (CID 91494416) is (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one.

What is the SMILES notation for (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

The canonical SMILES for (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3ncc(C(F)(F)F)cc3Cl)cs2)C(c2ccc3occc3c2)C(=O)N1C.

What is the InChIKey of (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

The InChIKey is SHNKYGGRZDGQIJ-YNZTZMCASA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S/c1-24(19-8-15(12-35-19)22-17(26)9-16(11-31-22)25(27,28)29)10-20(30)32(2)23(33)21(24)14-3-4-18-13(7-14)5-6-34-18/h3-9,11-12,21,30H,10H2,1-2H3/b30-20-/t21?,24-/m1/s1.

What are the key properties of (4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

(4S)-3-(1-benzofuran-5-yl)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one has a molecular weight of 517.96 g/mol, XLogP of 7.11, 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)-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is sourced from PubChem (CID 91494416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).