(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C23H24F6N6O2 — CID 134823392

IUPAC(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(C3NNNN3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C23H24F6N6O2/c1-13-3-8-17(30-12-13)16-11-21(23(27,28)29,31-20(36)18(16)19-32-34-35-33-19)14-4-6-15(7-5-14)37-10-2-9-22(24,25)26/h3-8,12,19,32-35H,2,9-11H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyFIIHJIHBNIEGMU-NRFANRHFSA-N
MW530.47 g/mol
LogP3.29
Rot. Bonds7

About (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 134823392) has the molecular formula C23H24F6N6O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID134823392
Molecular FormulaC23H24F6N6O2
Molecular Weight530.47 g/mol
Exact Mass530.19
IUPAC Name(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(C3NNNN3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C23H24F6N6O2/c1-13-3-8-17(30-12-13)16-11-21(23(27,28)29,31-20(36)18(16)19-32-34-35-33-19)14-4-6-15(7-5-14)37-10-2-9-22(24,25)26/h3-8,12,19,32-35H,2,9-11H2,1H3,(H,31,36)/t21-/m0/s1
InChIKeyFIIHJIHBNIEGMU-NRFANRHFSA-N
XLogP3.29
TPSA99.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 134823392) is (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(C3NNNN3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is FIIHJIHBNIEGMU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F6N6O2/c1-13-3-8-17(30-12-13)16-11-21(23(27,28)29,31-20(36)18(16)19-32-34-35-33-19)14-4-6-15(7-5-14)37-10-2-9-22(24,25)26/h3-8,12,19,32-35H,2,9-11H2,1H3,(H,31,36)/t21-/m0/s1.
What are the key properties of (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 530.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-methyl-2-pyridinyl)-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 134823392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).