N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide

C28H24F6N4O3 — CID 122362777

IUPACN-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3cnccn3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H24F6N4O3/c1-17-3-5-18(6-4-17)21-15-26(28(32,33)34,19-7-9-20(10-8-19)41-14-2-11-27(29,30)31)38-25(40)23(21)37-24(39)22-16-35-12-13-36-22/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,37,39)(H,38,40)
InChIKeyBMQOHQWIUHNBLD-UHFFFAOYSA-N
MW578.51 g/mol
LogP5.63
Rot. Bonds8

About N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide

N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide (PubChem CID 122362777) has the molecular formula C28H24F6N4O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide
PubChem CID122362777
Molecular FormulaC28H24F6N4O3
Molecular Weight578.51 g/mol
Exact Mass578.18
IUPAC NameN-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3cnccn3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H24F6N4O3/c1-17-3-5-18(6-4-17)21-15-26(28(32,33)34,19-7-9-20(10-8-19)41-14-2-11-27(29,30)31)38-25(40)23(21)37-24(39)22-16-35-12-13-36-22/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,37,39)(H,38,40)
InChIKeyBMQOHQWIUHNBLD-UHFFFAOYSA-N
XLogP5.63
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
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 N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide (CID 122362777) is N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide is Cc1ccc(C2=C(NC(=O)c3cnccn3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide?
The InChIKey is BMQOHQWIUHNBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O3/c1-17-3-5-18(6-4-17)21-15-26(28(32,33)34,19-7-9-20(10-8-19)41-14-2-11-27(29,30)31)38-25(40)23(21)37-24(39)22-16-35-12-13-36-22/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,37,39)(H,38,40).
What are the key properties of N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide?
N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide has a molecular weight of 578.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 122362777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).