4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine

C24H27F3N4O — CID 158305842

IUPAC4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine
SMILESCOc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(C3CCNCC3)ccc12
InChIInChI=1S/C24H27F3N4O/c1-14-18(5-4-6-21(14)24(25,26)27)15(2)29-22-20-13-17(16-9-11-28-12-10-16)7-8-19(20)23(32-3)31-30-22/h4-8,13,15-16,28H,9-12H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyOCMBMRGDONEVKQ-OAHLLOKOSA-N
MW444.50 g/mol
LogP5.61
Rot. Bonds5

About 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine

4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine (PubChem CID 158305842) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine
PubChem CID158305842
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine
SMILESCOc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(C3CCNCC3)ccc12
InChIInChI=1S/C24H27F3N4O/c1-14-18(5-4-6-21(14)24(25,26)27)15(2)29-22-20-13-17(16-9-11-28-12-10-16)7-8-19(20)23(32-3)31-30-22/h4-8,13,15-16,28H,9-12H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyOCMBMRGDONEVKQ-OAHLLOKOSA-N
XLogP5.61
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine?
The IUPAC name of 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine (CID 158305842) is 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine.
What is the SMILES notation for 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine?
The canonical SMILES for 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine is COc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(C3CCNCC3)ccc12.
What is the InChIKey of 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine?
The InChIKey is OCMBMRGDONEVKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-14-18(5-4-6-21(14)24(25,26)27)15(2)29-22-20-13-17(16-9-11-28-12-10-16)7-8-19(20)23(32-3)31-30-22/h4-8,13,15-16,28H,9-12H2,1-3H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine?
4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine has a molecular weight of 444.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine is sourced from PubChem (CID 158305842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).