6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine

C26H23ClF3N3O3 — CID 162682648

IUPAC6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)c(OC)cc4C(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C26H23ClF3N3O3/c1-14-19-9-15(20-11-22(27)24(36-4)12-21(20)26(28,29)30)6-8-18(19)25(33-32-14)31-13-16-5-7-17(34-2)10-23(16)35-3/h5-12H,13H2,1-4H3,(H,31,33)
InChIKeyYWKBSFJXUUKRJB-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.92
Rot. Bonds7

About 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine

6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (PubChem CID 162682648) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.

Molecular Properties

Compound Name6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
PubChem CID162682648
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)c(OC)cc4C(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C26H23ClF3N3O3/c1-14-19-9-15(20-11-22(27)24(36-4)12-21(20)26(28,29)30)6-8-18(19)25(33-32-14)31-13-16-5-7-17(34-2)10-23(16)35-3/h5-12H,13H2,1-4H3,(H,31,33)
InChIKeyYWKBSFJXUUKRJB-UHFFFAOYSA-N
XLogP6.92
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine with MolForge

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Related Compounds

6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682385
6-(4-amino-3-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682500
6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682333
6-(4-chloropyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682253
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-(trifluoromethyl)quinolin-2-amine
CID 177288227
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 170145412
7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 168987029
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The IUPAC name of 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (CID 162682648) is 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.
What is the SMILES notation for 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The canonical SMILES for 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is COc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)c(OC)cc4C(F)(F)F)ccc23)c(OC)c1.
What is the InChIKey of 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The InChIKey is YWKBSFJXUUKRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-14-19-9-15(20-11-22(27)24(36-4)12-21(20)26(28,29)30)6-8-18(19)25(33-32-14)31-13-16-5-7-17(34-2)10-23(16)35-3/h5-12H,13H2,1-4H3,(H,31,33).
What are the key properties of 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine has a molecular weight of 517.94 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is sourced from PubChem (CID 162682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).