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

C24H21F6N3O3 — CID 118362567

IUPAC(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1
InChIInChI=1S/C24H21F6N3O3/c1-35-20-9-4-15(14-32-20)18-12-22(24(28,29)30,33-21(34)19(18)13-31)16-5-7-17(8-6-16)36-11-3-2-10-23(25,26)27/h4-9,14H,2-3,10-12H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyXPULXCSILFZAAY-QFIPXVFZSA-N
MW513.44 g/mol
LogP5.46
Rot. Bonds8

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

(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile (PubChem CID 118362567) has the molecular formula C24H21F6N3O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
PubChem CID118362567
Molecular FormulaC24H21F6N3O3
Molecular Weight513.44 g/mol
Exact Mass513.15
IUPAC Name(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
SMILESCOc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1
InChIInChI=1S/C24H21F6N3O3/c1-35-20-9-4-15(14-32-20)18-12-22(24(28,29)30,33-21(34)19(18)13-31)16-5-7-17(8-6-16)36-11-3-2-10-23(25,26)27/h4-9,14H,2-3,10-12H2,1H3,(H,33,34)/t22-/m0/s1
InChIKeyXPULXCSILFZAAY-QFIPXVFZSA-N
XLogP5.46
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.46
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-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile (CID 118362567) is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1.
What is the InChIKey of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is XPULXCSILFZAAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F6N3O3/c1-35-20-9-4-15(14-32-20)18-12-22(24(28,29)30,33-21(34)19(18)13-31)16-5-7-17(8-6-16)36-11-3-2-10-23(25,26)27/h4-9,14H,2-3,10-12H2,1H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 513.44 g/mol, XLogP of 5.46, 8 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-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 118362567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).