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

C19H16F3N3O2 — CID 24854840

IUPAC4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C19H16F3N3O2/c1-10-3-4-13(17(23)26)8-16(10)12-5-6-15-14(7-12)9-24-25-18(15)27-11(2)19(20,21)22/h3-9,11H,1-2H3,(H2,23,26)/t11-/m0/s1
InChIKeyMSBDFZRJJHGKFE-NSHDSACASA-N
MW375.35 g/mol
LogP4.03
Rot. Bonds4

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

4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (PubChem CID 24854840) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
PubChem CID24854840
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C19H16F3N3O2/c1-10-3-4-13(17(23)26)8-16(10)12-5-6-15-14(7-12)9-24-25-18(15)27-11(2)19(20,21)22/h3-9,11H,1-2H3,(H2,23,26)/t11-/m0/s1
InChIKeyMSBDFZRJJHGKFE-NSHDSACASA-N
XLogP4.03
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The IUPAC name of 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (CID 24854840) is 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The canonical SMILES for 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is Cc1ccc(C(N)=O)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.
What is the InChIKey of 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The InChIKey is MSBDFZRJJHGKFE-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-10-3-4-13(17(23)26)8-16(10)12-5-6-15-14(7-12)9-24-25-18(15)27-11(2)19(20,21)22/h3-9,11H,1-2H3,(H2,23,26)/t11-/m0/s1.
What are the key properties of 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide has a molecular weight of 375.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is sourced from PubChem (CID 24854840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).