(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C25H23F6N3O3 — CID 118362582

IUPAC(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1
InChIInChI=1S/C25H23F6N3O3/c1-36-21-10-5-16(15-33-21)19-13-23(25(29,30)31,34-22(35)20(19)14-32)17-6-8-18(9-7-17)37-12-4-2-3-11-24(26,27)28/h5-10,15H,2-4,11-13H2,1H3,(H,34,35)/t23-/m0/s1
InChIKeyFGOBWVGJCSNEAU-QHCPKHFHSA-N
MW527.47 g/mol
LogP5.85
Rot. Bonds9

About (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 118362582) has the molecular formula C25H23F6N3O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID118362582
Molecular FormulaC25H23F6N3O3
Molecular Weight527.47 g/mol
Exact Mass527.16
IUPAC Name(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1
InChIInChI=1S/C25H23F6N3O3/c1-36-21-10-5-16(15-33-21)19-13-23(25(29,30)31,34-22(35)20(19)14-32)17-6-8-18(9-7-17)37-12-4-2-3-11-24(26,27)28/h5-10,15H,2-4,11-13H2,1H3,(H,34,35)/t23-/m0/s1
InChIKeyFGOBWVGJCSNEAU-QHCPKHFHSA-N
XLogP5.85
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 118362582) is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1.
What is the InChIKey of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is FGOBWVGJCSNEAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F6N3O3/c1-36-21-10-5-16(15-33-21)19-13-23(25(29,30)31,34-22(35)20(19)14-32)17-6-8-18(9-7-17)37-12-4-2-3-11-24(26,27)28/h5-10,15H,2-4,11-13H2,1H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 527.47 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 118362582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).