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

C25H21ClF3N3O3 — CID 162682385

IUPAC6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)ccc4OC(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-14-20-10-15(21-11-17(26)6-9-22(21)35-25(27,28)29)5-8-19(20)24(32-31-14)30-13-16-4-7-18(33-2)12-23(16)34-3/h4-12H,13H2,1-3H3,(H,30,32)
InChIKeyNTMANIQHGKFKQI-UHFFFAOYSA-N
MW503.91 g/mol
LogP6.79
Rot. Bonds7

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

6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (PubChem CID 162682385) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.

Molecular Properties

Compound Name6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
PubChem CID162682385
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC Name6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)ccc4OC(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-14-20-10-15(21-11-17(26)6-9-22(21)35-25(27,28)29)5-8-19(20)24(32-31-14)30-13-16-4-7-18(33-2)12-23(16)34-3/h4-12H,13H2,1-3H3,(H,30,32)
InChIKeyNTMANIQHGKFKQI-UHFFFAOYSA-N
XLogP6.79
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682648
6-(5-chloro-1-benzofuran-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682333
6-(4-amino-3-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682500
6-(4-chloropyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682253
4-chloro-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134629678
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
CID 162682292
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 168987029

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The IUPAC name of 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine (CID 162682385) is 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine.
What is the SMILES notation for 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The canonical SMILES for 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is COc1ccc(CNc2nnc(C)c3cc(-c4cc(Cl)ccc4OC(F)(F)F)ccc23)c(OC)c1.
What is the InChIKey of 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
The InChIKey is NTMANIQHGKFKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-14-20-10-15(21-11-17(26)6-9-22(21)35-25(27,28)29)5-8-19(20)24(32-31-14)30-13-16-4-7-18(33-2)12-23(16)34-3/h4-12H,13H2,1-3H3,(H,30,32).
What are the key properties of 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine?
6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine has a molecular weight of 503.91 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine is sourced from PubChem (CID 162682385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).