N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine

C23H24F4N4O — CID 121299633

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine
SMILESCOc1nnc(N2CCC(N(C)Cc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C23H24F4N4O/c1-30(14-15-7-8-16(24)13-20(15)23(25,26)27)17-9-11-31(12-10-17)21-18-5-3-4-6-19(18)22(32-2)29-28-21/h3-8,13,17H,9-12,14H2,1-2H3
InChIKeyNCCIXNRFYCMWNQ-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.90
Rot. Bonds5

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine (PubChem CID 121299633) has the molecular formula C23H24F4N4O and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine
PubChem CID121299633
Molecular FormulaC23H24F4N4O
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine
SMILESCOc1nnc(N2CCC(N(C)Cc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C23H24F4N4O/c1-30(14-15-7-8-16(24)13-20(15)23(25,26)27)17-9-11-31(12-10-17)21-18-5-3-4-6-19(18)22(32-2)29-28-21/h3-8,13,17H,9-12,14H2,1-2H3
InChIKeyNCCIXNRFYCMWNQ-UHFFFAOYSA-N
XLogP4.90
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine (CID 121299633) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine is COc1nnc(N2CCC(N(C)Cc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine?
The InChIKey is NCCIXNRFYCMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O/c1-30(14-15-7-8-16(24)13-20(15)23(25,26)27)17-9-11-31(12-10-17)21-18-5-3-4-6-19(18)22(32-2)29-28-21/h3-8,13,17H,9-12,14H2,1-2H3.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine has a molecular weight of 448.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(4-methoxyphthalazin-1-yl)-N-methylpiperidin-4-amine is sourced from PubChem (CID 121299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).