N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide

C27H30F3N3O4 — CID 18623386

IUPACN-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
SMILESCCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
InChIInChI=1S/C27H30F3N3O4/c1-3-18-15-24(34)33(16-17-8-10-19(11-9-17)26(35)31-21-6-4-5-7-21)32-25(18)20-12-13-22(23(14-20)36-2)37-27(28,29)30/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,31,35)
InChIKeyIAARSOWFPQPFNS-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.43
Rot. Bonds8

About N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide

N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide (PubChem CID 18623386) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
PubChem CID18623386
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC NameN-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
SMILESCCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
InChIInChI=1S/C27H30F3N3O4/c1-3-18-15-24(34)33(16-17-8-10-19(11-9-17)26(35)31-21-6-4-5-7-21)32-25(18)20-12-13-22(23(14-20)36-2)37-27(28,29)30/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,31,35)
InChIKeyIAARSOWFPQPFNS-UHFFFAOYSA-N
XLogP5.43
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide (CID 18623386) is N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide is CCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.
What is the InChIKey of N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The InChIKey is IAARSOWFPQPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-3-18-15-24(34)33(16-17-8-10-19(11-9-17)26(35)31-21-6-4-5-7-21)32-25(18)20-12-13-22(23(14-20)36-2)37-27(28,29)30/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,31,35).
What are the key properties of N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide has a molecular weight of 517.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide is sourced from PubChem (CID 18623386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).