N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

C26H27F6N3O6S — CID 139313624

IUPACN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCOc1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H27F6N3O6S/c1-40-18-8-9-21(33-13-18)19-12-24(26(30,31)32,35-23(37)20(19)14-34-22(36)15-42(2,38)39)16-4-6-17(7-5-16)41-11-3-10-25(27,28)29/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,34,36)(H,35,37)/t24-/m0/s1
InChIKeyXLJWLLZGLLHKCD-DEOSSOPVSA-N
MW623.57 g/mol
LogP3.70
Rot. Bonds11

About N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide

N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (PubChem CID 139313624) has the molecular formula C26H27F6N3O6S and a molecular weight of 623.57 g/mol. Its IUPAC name is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
PubChem CID139313624
Molecular FormulaC26H27F6N3O6S
Molecular Weight623.57 g/mol
Exact Mass623.15
IUPAC NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
SMILESCOc1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C26H27F6N3O6S/c1-40-18-8-9-21(33-13-18)19-12-24(26(30,31)32,35-23(37)20(19)14-34-22(36)15-42(2,38)39)16-4-6-17(7-5-16)41-11-3-10-25(27,28)29/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,34,36)(H,35,37)/t24-/m0/s1
InChIKeyXLJWLLZGLLHKCD-DEOSSOPVSA-N
XLogP3.70
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide with MolForge

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Related Compounds

US10335401, No. I-47
CID 139313440
US10335401, No. I-57
CID 139313558
US10335401, No. I-43
CID 139313628
US10335401, No. I-72
CID 139313748
(2S)-N-cyclopropylsulfonyl-4-(6-methoxypyridin-3-yl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723602
US11072585, Example 45
CID 122516893
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 129010867
5-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-(2-methylsulfonylethyl)pyridine-3-carboxamide;hydrochloride
CID 132253064
US10335401, No. I-45
CID 139313412
US10335401, No. I-31
CID 139313415
US10335401, No. I-19
CID 139313416
US10335401, No. I-100
CID 139313422

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide (CID 139313624) is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is COc1ccc(C2=C(CNC(=O)CS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
The InChIKey is XLJWLLZGLLHKCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F6N3O6S/c1-40-18-8-9-21(33-13-18)19-12-24(26(30,31)32,35-23(37)20(19)14-34-22(36)15-42(2,38)39)16-4-6-17(7-5-16)41-11-3-10-25(27,28)29/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,34,36)(H,35,37)/t24-/m0/s1.
What are the key properties of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide?
N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide has a molecular weight of 623.57 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 139313624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).