N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide

C26H23ClF2N4O2 — CID 5292025

IUPACN-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H23ClF2N4O2/c1-25(2,3)31-24(34)17-10-8-16(9-11-17)22-20-6-4-5-7-21(20)23(33-32-22)30-18-12-14-19(15-13-18)35-26(27,28)29/h4-15H,1-3H3,(H,30,33)(H,31,34)
InChIKeyYALIPFXTGXTMIM-UHFFFAOYSA-N
MW496.95 g/mol
LogP6.74
Rot. Bonds6

About N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide

N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide (PubChem CID 5292025) has the molecular formula C26H23ClF2N4O2 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
PubChem CID5292025
Molecular FormulaC26H23ClF2N4O2
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC NameN-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H23ClF2N4O2/c1-25(2,3)31-24(34)17-10-8-16(9-11-17)22-20-6-4-5-7-21(20)23(33-32-22)30-18-12-14-19(15-13-18)35-26(27,28)29/h4-15H,1-3H3,(H,30,33)(H,31,34)
InChIKeyYALIPFXTGXTMIM-UHFFFAOYSA-N
XLogP6.74
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The IUPAC name of N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide (CID 5292025) is N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The canonical SMILES for N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide is CC(C)(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The InChIKey is YALIPFXTGXTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O2/c1-25(2,3)31-24(34)17-10-8-16(9-11-17)22-20-6-4-5-7-21(20)23(33-32-22)30-18-12-14-19(15-13-18)35-26(27,28)29/h4-15H,1-3H3,(H,30,33)(H,31,34).
What are the key properties of N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide has a molecular weight of 496.95 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide is sourced from PubChem (CID 5292025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).