8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide

C41H32F6N8O4 — CID 159204954

IUPAC8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide
SMILESNc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12.O=C(Nc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12)c1cccc(CN2CCOCC2)n1
InChIInChI=1S/C26H22F3N5O3.C15H10F3N3O/c27-26(28,29)18-5-2-7-20(14-18)34-25(36)23-17(15-30-34)4-1-8-21(23)32-24(35)22-9-3-6-19(31-22)16-33-10-12-37-13-11-33;16-15(17,18)10-4-2-5-11(7-10)21-14(22)13-9(8-20-21)3-1-6-12(13)19/h1-9,14-15H,10-13,16H2,(H,32,35);1-8H,19H2
InChIKeyKPTNGCZBIRNRHD-UHFFFAOYSA-N
MW814.75 g/mol
LogP6.87
Rot. Bonds6

About 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide

8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide (PubChem CID 159204954) has the molecular formula C41H32F6N8O4 and a molecular weight of 814.75 g/mol. Its IUPAC name is 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide
PubChem CID159204954
Molecular FormulaC41H32F6N8O4
Molecular Weight814.75 g/mol
Exact Mass814.25
IUPAC Name8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide
SMILESNc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12.O=C(Nc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12)c1cccc(CN2CCOCC2)n1
InChIInChI=1S/C26H22F3N5O3.C15H10F3N3O/c27-26(28,29)18-5-2-7-20(14-18)34-25(36)23-17(15-30-34)4-1-8-21(23)32-24(35)22-9-3-6-19(31-22)16-33-10-12-37-13-11-33;16-15(17,18)10-4-2-5-11(7-10)21-14(22)13-9(8-20-21)3-1-6-12(13)19/h1-9,14-15H,10-13,16H2,(H,32,35);1-8H,19H2
InChIKeyKPTNGCZBIRNRHD-UHFFFAOYSA-N
XLogP6.87
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.75
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide (CID 159204954) is 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide is Nc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12.O=C(Nc1cccc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c12)c1cccc(CN2CCOCC2)n1.
What is the InChIKey of 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide?
The InChIKey is KPTNGCZBIRNRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3.C15H10F3N3O/c27-26(28,29)18-5-2-7-20(14-18)34-25(36)23-17(15-30-34)4-1-8-21(23)32-24(35)22-9-3-6-19(31-22)16-33-10-12-37-13-11-33;16-15(17,18)10-4-2-5-11(7-10)21-14(22)13-9(8-20-21)3-1-6-12(13)19/h1-9,14-15H,10-13,16H2,(H,32,35);1-8H,19H2.
What are the key properties of 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide?
8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide has a molecular weight of 814.75 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one;6-(morpholin-4-ylmethyl)-N-[4-oxo-3-[3-(trifluoromethyl)phenyl]phthalazin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 159204954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).