N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide

C23H24F3N3O2 — CID 24854838

IUPACN-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC(C)(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C23H24F3N3O2/c1-13-6-7-16(20(30)28-22(3,4)5)11-19(13)15-8-9-18-17(10-15)12-27-29-21(18)31-14(2)23(24,25)26/h6-12,14H,1-5H3,(H,28,30)/t14-/m0/s1
InChIKeySLNLMLVHRHXDAF-AWEZNQCLSA-N
MW431.46 g/mol
LogP5.46
Rot. Bonds4

About N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide

N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (PubChem CID 24854838) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
PubChem CID24854838
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC NameN-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC(C)(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C23H24F3N3O2/c1-13-6-7-16(20(30)28-22(3,4)5)11-19(13)15-8-9-18-17(10-15)12-27-29-21(18)31-14(2)23(24,25)26/h6-12,14H,1-5H3,(H,28,30)/t14-/m0/s1
InChIKeySLNLMLVHRHXDAF-AWEZNQCLSA-N
XLogP5.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The IUPAC name of N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (CID 24854838) is N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.
What is the SMILES notation for N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The canonical SMILES for N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is Cc1ccc(C(=O)NC(C)(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.
What is the InChIKey of N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The InChIKey is SLNLMLVHRHXDAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-13-6-7-16(20(30)28-22(3,4)5)11-19(13)15-8-9-18-17(10-15)12-27-29-21(18)31-14(2)23(24,25)26/h6-12,14H,1-5H3,(H,28,30)/t14-/m0/s1.
What are the key properties of N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide has a molecular weight of 431.46 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is sourced from PubChem (CID 24854838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).