7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine

C21H23F3N4 — CID 156527291

IUPAC7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N(C)C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4/c1-12-16(7-6-8-19(12)21(22,23)24)13(2)25-20-18-11-15(28(4)5)9-10-17(18)14(3)26-27-20/h6-11,13H,1-5H3,(H,25,27)/t13-/m1/s1
InChIKeyMDBSWOCYZRTIPB-CYBMUJFWSA-N
MW388.44 g/mol
LogP5.50
Rot. Bonds4

About 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine

7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine (PubChem CID 156527291) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine.

Molecular Properties

Compound Name7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine
PubChem CID156527291
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N(C)C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4/c1-12-16(7-6-8-19(12)21(22,23)24)13(2)25-20-18-11-15(28(4)5)9-10-17(18)14(3)26-27-20/h6-11,13H,1-5H3,(H,25,27)/t13-/m1/s1
InChIKeyMDBSWOCYZRTIPB-CYBMUJFWSA-N
XLogP5.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine?
The IUPAC name of 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine (CID 156527291) is 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine.
What is the SMILES notation for 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine?
The canonical SMILES for 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N(C)C)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine?
The InChIKey is MDBSWOCYZRTIPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F3N4/c1-12-16(7-6-8-19(12)21(22,23)24)13(2)25-20-18-11-15(28(4)5)9-10-17(18)14(3)26-27-20/h6-11,13H,1-5H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine?
7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine has a molecular weight of 388.44 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine is sourced from PubChem (CID 156527291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).