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

C24H27F3N4O — CID 156527198

IUPAC4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-14-19(5-4-6-22(14)24(25,26)27)15(2)29-23-21-13-18(32-17-9-11-28-12-10-17)7-8-20(21)16(3)30-31-23/h4-8,13,15,17,28H,9-12H2,1-3H3,(H,29,31)/t15-/m1/s1
InChIKeySLSOWMMIUJIXFW-OAHLLOKOSA-N
MW444.50 g/mol
LogP5.57
Rot. Bonds5

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

4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine (PubChem CID 156527198) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine
PubChem CID156527198
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-14-19(5-4-6-22(14)24(25,26)27)15(2)29-23-21-13-18(32-17-9-11-28-12-10-17)7-8-20(21)16(3)30-31-23/h4-8,13,15,17,28H,9-12H2,1-3H3,(H,29,31)/t15-/m1/s1
InChIKeySLSOWMMIUJIXFW-OAHLLOKOSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine?
The IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine (CID 156527198) is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine?
The canonical SMILES for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(OC4CCNCC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine?
The InChIKey is SLSOWMMIUJIXFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-14-19(5-4-6-22(14)24(25,26)27)15(2)29-23-21-13-18(32-17-9-11-28-12-10-17)7-8-20(21)16(3)30-31-23/h4-8,13,15,17,28H,9-12H2,1-3H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine?
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine has a molecular weight of 444.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-yloxyphthalazin-1-amine is sourced from PubChem (CID 156527198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).