(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

IUPAC(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
InChIInChI=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
InChIKeySHNKYGGRZDGQIJ-YNZTZMCASA-N
MW517.96 g/mol
LogP7.11
Rot. Bonds3

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 CID91494416
Molecular FormulaC25H19ClF3N3O2S
Molecular Weight517.96 g/mol
Exact Mass517.08
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
InChIInChI=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
InChIKeySHNKYGGRZDGQIJ-YNZTZMCASA-N
XLogP7.11
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.96
LogP ≤ 57.11
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)-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).