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

C25H20F3N3O2S — CID 159275334

IUPAC(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C25H20F3N3O2S/c1-24(20-10-16(13-34-20)18-5-4-17(12-30-18)25(26,27)28)11-21(29)31(2)23(32)22(24)15-3-6-19-14(9-15)7-8-33-19/h3-10,12-13,22,29H,11H2,1-2H3/b29-21-/t22-,24-/m1/s1
InChIKeyKYFUHNISJICLKE-VKEMLEEXSA-N
MW483.52 g/mol
LogP6.46
Rot. Bonds3

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

(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one (PubChem CID 159275334) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
PubChem CID159275334
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC Name(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C
InChIInChI=1S/C25H20F3N3O2S/c1-24(20-10-16(13-34-20)18-5-4-17(12-30-18)25(26,27)28)11-21(29)31(2)23(32)22(24)15-3-6-19-14(9-15)7-8-33-19/h3-10,12-13,22,29H,11H2,1-2H3/b29-21-/t22-,24-/m1/s1
InChIKeyKYFUHNISJICLKE-VKEMLEEXSA-N
XLogP6.46
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.46
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 (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The IUPAC name of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one (CID 159275334) is (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one.
What is the SMILES notation for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The canonical SMILES for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one is [H]/N=C1/C[C@](C)(c2cc(-c3ccc(C(F)(F)F)cn3)cs2)[C@H](c2ccc3occc3c2)C(=O)N1C.
What is the InChIKey of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
The InChIKey is KYFUHNISJICLKE-VKEMLEEXSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-24(20-10-16(13-34-20)18-5-4-17(12-30-18)25(26,27)28)11-21(29)31(2)23(32)22(24)15-3-6-19-14(9-15)7-8-33-19/h3-10,12-13,22,29H,11H2,1-2H3/b29-21-/t22-,24-/m1/s1.
What are the key properties of (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one?
(3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one has a molecular weight of 483.52 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 159275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).