N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide

C30H27F9N4O3 — CID 122362820

IUPACN-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccc(C2=C(NC(=O)c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H27F9N4O3/c1-18-5-7-19(8-6-18)23-15-27(29(34,35)36,21-16-40-43(17-21)14-4-2-3-13-28(31,32)33)42-26(45)24(23)41-25(44)20-9-11-22(12-10-20)46-30(37,38)39/h5-12,16-17H,2-4,13-15H2,1H3,(H,41,44)(H,42,45)
InChIKeyNRKZEQLPKVRGES-UHFFFAOYSA-N
MW662.55 g/mol
LogP7.33
Rot. Bonds10

About N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide

N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 122362820) has the molecular formula C30H27F9N4O3 and a molecular weight of 662.55 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide
PubChem CID122362820
Molecular FormulaC30H27F9N4O3
Molecular Weight662.55 g/mol
Exact Mass662.19
IUPAC NameN-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCc1ccc(C2=C(NC(=O)c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H27F9N4O3/c1-18-5-7-19(8-6-18)23-15-27(29(34,35)36,21-16-40-43(17-21)14-4-2-3-13-28(31,32)33)42-26(45)24(23)41-25(44)20-9-11-22(12-10-20)46-30(37,38)39/h5-12,16-17H,2-4,13-15H2,1H3,(H,41,44)(H,42,45)
InChIKeyNRKZEQLPKVRGES-UHFFFAOYSA-N
XLogP7.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.55
LogP ≤ 57.33
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-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide (CID 122362820) is N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide is Cc1ccc(C2=C(NC(=O)c3ccc(OC(F)(F)F)cc3)C(=O)NC(c3cnn(CCCCCC(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is NRKZEQLPKVRGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F9N4O3/c1-18-5-7-19(8-6-18)23-15-27(29(34,35)36,21-16-40-43(17-21)14-4-2-3-13-28(31,32)33)42-26(45)24(23)41-25(44)20-9-11-22(12-10-20)46-30(37,38)39/h5-12,16-17H,2-4,13-15H2,1H3,(H,41,44)(H,42,45).
What are the key properties of N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide?
N-[4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 662.55 g/mol, XLogP of 7.33, 10 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-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).