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

C22H22F3N3O2 — CID 24854900

IUPAC4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H22F3N3O2/c1-12(2)27-20(29)16-6-5-13(3)19(10-16)15-7-8-18-17(9-15)11-26-28-21(18)30-14(4)22(23,24)25/h5-12,14H,1-4H3,(H,27,29)/t14-/m0/s1
InChIKeyUSNVFYDVCSWNQF-AWEZNQCLSA-N
MW417.43 g/mol
LogP5.07
Rot. Bonds5

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

4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (PubChem CID 24854900) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
PubChem CID24854900
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H22F3N3O2/c1-12(2)27-20(29)16-6-5-13(3)19(10-16)15-7-8-18-17(9-15)11-26-28-21(18)30-14(4)22(23,24)25/h5-12,14H,1-4H3,(H,27,29)/t14-/m0/s1
InChIKeyUSNVFYDVCSWNQF-AWEZNQCLSA-N
XLogP5.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (CID 24854900) is 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.
What is the InChIKey of 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The InChIKey is USNVFYDVCSWNQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-12(2)27-20(29)16-6-5-13(3)19(10-16)15-7-8-18-17(9-15)11-26-28-21(18)30-14(4)22(23,24)25/h5-12,14H,1-4H3,(H,27,29)/t14-/m0/s1.
What are the key properties of 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-propan-2-yl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is sourced from PubChem (CID 24854900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).