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

C24H27F6N7O2 — CID 134823389

IUPAC(2S)-4-[5-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCN(C)c1ccc(C2=C(C3NNNN3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C24H27F6N7O2/c1-37(2)15-6-9-18(31-13-15)17-12-22(24(28,29)30,32-21(38)19(17)20-33-35-36-34-20)14-4-7-16(8-5-14)39-11-3-10-23(25,26)27/h4-9,13,20,33-36H,3,10-12H2,1-2H3,(H,32,38)/t22-/m0/s1
InChIKeyFJGCYMDSSDUBEM-QFIPXVFZSA-N
MW559.52 g/mol
LogP3.04
Rot. Bonds8

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

(2S)-4-[5-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 134823389) has the molecular formula C24H27F6N7O2 and a molecular weight of 559.52 g/mol. Its IUPAC name is (2S)-4-[5-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID134823389
Molecular FormulaC24H27F6N7O2
Molecular Weight559.52 g/mol
Exact Mass559.21
IUPAC Name(2S)-4-[5-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCN(C)c1ccc(C2=C(C3NNNN3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C24H27F6N7O2/c1-37(2)15-6-9-18(31-13-15)17-12-22(24(28,29)30,32-21(38)19(17)20-33-35-36-34-20)14-4-7-16(8-5-14)39-11-3-10-23(25,26)27/h4-9,13,20,33-36H,3,10-12H2,1-2H3,(H,32,38)/t22-/m0/s1
InChIKeyFJGCYMDSSDUBEM-QFIPXVFZSA-N
XLogP3.04
TPSA102.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 134823389) is (2S)-4-[5-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CN(C)c1ccc(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-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is FJGCYMDSSDUBEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27F6N7O2/c1-37(2)15-6-9-18(31-13-15)17-12-22(24(28,29)30,32-21(38)19(17)20-33-35-36-34-20)14-4-7-16(8-5-14)39-11-3-10-23(25,26)27/h4-9,13,20,33-36H,3,10-12H2,1-2H3,(H,32,38)/t22-/m0/s1.
What are the key properties of (2S)-4-[5-(dimethylamino)-2-pyridinyl]-5-(tetrazolidin-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-4-[5-(dimethylamino)-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 559.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-(dimethylamino)-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 134823389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).