(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile

C23H18F6N2O2 — CID 71582675

IUPAC(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H18F6N2O2/c1-14-2-4-15(5-3-14)18-12-21(23(27,28)29,31-20(32)19(18)13-30)16-6-8-17(9-7-16)33-11-10-22(24,25)26/h2-9H,10-12H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyWBACZIGNMMQGOU-NRFANRHFSA-N
MW468.40 g/mol
LogP5.58
Rot. Bonds5

About (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile

(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile (PubChem CID 71582675) has the molecular formula C23H18F6N2O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
PubChem CID71582675
Molecular FormulaC23H18F6N2O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H18F6N2O2/c1-14-2-4-15(5-3-14)18-12-21(23(27,28)29,31-20(32)19(18)13-30)16-6-8-17(9-7-16)33-11-10-22(24,25)26/h2-9H,10-12H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyWBACZIGNMMQGOU-NRFANRHFSA-N
XLogP5.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile (CID 71582675) is (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is WBACZIGNMMQGOU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18F6N2O2/c1-14-2-4-15(5-3-14)18-12-21(23(27,28)29,31-20(32)19(18)13-30)16-6-8-17(9-7-16)33-11-10-22(24,25)26/h2-9H,10-12H2,1H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile?
(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 468.40 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 71582675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).