N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide

C24H18F3N3O3 — CID 10226034

IUPACN-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C24H18F3N3O3/c1-33-18-4-2-3-14(11-18)12-21-19-10-9-17(13-20(19)23(32)30-29-21)28-22(31)15-5-7-16(8-6-15)24(25,26)27/h2-11,13H,12H2,1H3,(H,28,31)(H,30,32)
InChIKeyKQSWDCLRBLJWTJ-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.79
Rot. Bonds5

About N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide

N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide (PubChem CID 10226034) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide
PubChem CID10226034
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C24H18F3N3O3/c1-33-18-4-2-3-14(11-18)12-21-19-10-9-17(13-20(19)23(32)30-29-21)28-22(31)15-5-7-16(8-6-15)24(25,26)27/h2-11,13H,12H2,1H3,(H,28,31)(H,30,32)
InChIKeyKQSWDCLRBLJWTJ-UHFFFAOYSA-N
XLogP4.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide (CID 10226034) is N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide is COc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is KQSWDCLRBLJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-33-18-4-2-3-14(11-18)12-21-19-10-9-17(13-20(19)23(32)30-29-21)28-22(31)15-5-7-16(8-6-15)24(25,26)27/h2-11,13H,12H2,1H3,(H,28,31)(H,30,32).
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide?
N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 453.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 10226034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).