7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol

C46H49BrF6N6O4 — CID 160568838

IUPAC7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)cccc1C(F)(F)F.O[C@H]1CCOC1
InChIInChI=1S/C23H24F3N3O2.C19H17BrF3N3.C4H8O2/c1-13-18(5-4-6-21(13)23(24,25)26)14(2)27-22-20-11-16(31-17-9-10-30-12-17)7-8-19(20)15(3)28-29-22;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;5-4-1-2-6-3-4/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,27,29);4-9,11H,1-3H3,(H,24,26);4-5H,1-3H2/t14-,17+;11-;4-/m110/s1
InChIKeyRAHBRHOWSCMTAJ-BLZMAVRWSA-N
MW943.83 g/mol
LogP11.57
Rot. Bonds8

About 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol (PubChem CID 160568838) has the molecular formula C46H49BrF6N6O4 and a molecular weight of 943.83 g/mol. Its IUPAC name is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol.

Molecular Properties

Compound Name7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
PubChem CID160568838
Molecular FormulaC46H49BrF6N6O4
Molecular Weight943.83 g/mol
Exact Mass942.29
IUPAC Name7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)cccc1C(F)(F)F.O[C@H]1CCOC1
InChIInChI=1S/C23H24F3N3O2.C19H17BrF3N3.C4H8O2/c1-13-18(5-4-6-21(13)23(24,25)26)14(2)27-22-20-11-16(31-17-9-10-30-12-17)7-8-19(20)15(3)28-29-22;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;5-4-1-2-6-3-4/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,27,29);4-9,11H,1-3H3,(H,24,26);4-5H,1-3H2/t14-,17+;11-;4-/m110/s1
InChIKeyRAHBRHOWSCMTAJ-BLZMAVRWSA-N
XLogP11.57
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.83
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol?
The IUPAC name of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol (CID 160568838) is 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol.
What is the SMILES notation for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol?
The canonical SMILES for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(Br)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)cccc1C(F)(F)F.O[C@H]1CCOC1.
What is the InChIKey of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol?
The InChIKey is RAHBRHOWSCMTAJ-BLZMAVRWSA-N. The full InChI is InChI=1S/C23H24F3N3O2.C19H17BrF3N3.C4H8O2/c1-13-18(5-4-6-21(13)23(24,25)26)14(2)27-22-20-11-16(31-17-9-10-30-12-17)7-8-19(20)15(3)28-29-22;1-10-14(5-4-6-17(10)19(21,22)23)11(2)24-18-16-9-13(20)7-8-15(16)12(3)25-26-18;5-4-1-2-6-3-4/h4-8,11,14,17H,9-10,12H2,1-3H3,(H,27,29);4-9,11H,1-3H3,(H,24,26);4-5H,1-3H2/t14-,17+;11-;4-/m110/s1.
What are the key properties of 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol?
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol has a molecular weight of 943.83 g/mol, XLogP of 11.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol is sourced from PubChem (CID 160568838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).