4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

C50H42F9N7O3 — CID 160774757

IUPAC4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESC.C.CNC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cc(C)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C24H16F6N4O.C24H18F3N3O2.2CH4/c1-31-22(35)14-8-6-13(7-9-14)20-18-4-2-3-5-19(18)21(34-33-20)32-17-11-15(23(25,26)27)10-16(12-17)24(28,29)30;1-14-11-17(24(25,26)27)13-18(12-14)28-22-20-6-4-3-5-19(20)21(29-30-22)15-7-9-16(10-8-15)23(31)32-2;;/h2-12H,1H3,(H,31,35)(H,32,34);3-13H,1-2H3,(H,28,30);2*1H4
InChIKeyRZUJLQCBLGZTET-UHFFFAOYSA-N
MW959.91 g/mol
LogP13.86
Rot. Bonds8

About 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (PubChem CID 160774757) has the molecular formula C50H42F9N7O3 and a molecular weight of 959.91 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
PubChem CID160774757
Molecular FormulaC50H42F9N7O3
Molecular Weight959.91 g/mol
Exact Mass959.32
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESC.C.CNC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cc(C)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C24H16F6N4O.C24H18F3N3O2.2CH4/c1-31-22(35)14-8-6-13(7-9-14)20-18-4-2-3-5-19(18)21(34-33-20)32-17-11-15(23(25,26)27)10-16(12-17)24(28,29)30;1-14-11-17(24(25,26)27)13-18(12-14)28-22-20-6-4-3-5-19(20)21(29-30-22)15-7-9-16(10-8-15)23(31)32-2;;/h2-12H,1H3,(H,31,35)(H,32,34);3-13H,1-2H3,(H,28,30);2*1H4
InChIKeyRZUJLQCBLGZTET-UHFFFAOYSA-N
XLogP13.86
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.91
LogP ≤ 513.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
CID 56948181
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3H-indazol-5-yl)phthalazin-1-amine
CID 147004153
N-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indazol-6-yl)phthalazin-1-amine
CID 56948301
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (CID 160774757) is 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is C.C.CNC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cc(C)cc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The InChIKey is RZUJLQCBLGZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O.C24H18F3N3O2.2CH4/c1-31-22(35)14-8-6-13(7-9-14)20-18-4-2-3-5-19(18)21(34-33-20)32-17-11-15(23(25,26)27)10-16(12-17)24(28,29)30;1-14-11-17(24(25,26)27)13-18(12-14)28-22-20-6-4-3-5-19(20)21(29-30-22)15-7-9-16(10-8-15)23(31)32-2;;/h2-12H,1H3,(H,31,35)(H,32,34);3-13H,1-2H3,(H,28,30);2*1H4.
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate has a molecular weight of 959.91 g/mol, XLogP of 13.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 160774757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).