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

C22H20F3N3O2 — CID 24854903

IUPACN-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H20F3N3O2/c1-12-3-4-15(20(29)27-17-6-7-17)10-19(12)14-5-8-18-16(9-14)11-26-28-21(18)30-13(2)22(23,24)25/h3-5,8-11,13,17H,6-7H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyXANMCBRIKIVXBI-ZDUSSCGKSA-N
MW415.42 g/mol
LogP4.83
Rot. Bonds5

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

N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (PubChem CID 24854903) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
PubChem CID24854903
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIInChI=1S/C22H20F3N3O2/c1-12-3-4-15(20(29)27-17-6-7-17)10-19(12)14-5-8-18-16(9-14)11-26-28-21(18)30-13(2)22(23,24)25/h3-5,8-11,13,17H,6-7H2,1-2H3,(H,27,29)/t13-/m0/s1
InChIKeyXANMCBRIKIVXBI-ZDUSSCGKSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide (CID 24854903) is N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
The InChIKey is XANMCBRIKIVXBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-12-3-4-15(20(29)27-17-6-7-17)10-19(12)14-5-8-18-16(9-14)11-26-28-21(18)30-13(2)22(23,24)25/h3-5,8-11,13,17H,6-7H2,1-2H3,(H,27,29)/t13-/m0/s1.
What are the key properties of N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide?
N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide has a molecular weight of 415.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[1-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphthalazin-6-yl]benzamide is sourced from PubChem (CID 24854903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).