1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

C25H25F3N6O — CID 86342590

IUPAC1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H25F3N6O/c1-33-22(10-13-30-33)23-20-4-2-3-5-21(20)24(32-31-23)34-14-11-18(12-15-34)29-16-17-6-8-19(9-7-17)35-25(26,27)28/h2-10,13,18,29H,11-12,14-16H2,1H3
InChIKeyJIWRQZJFOQHDMH-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.69
Rot. Bonds6

About 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (PubChem CID 86342590) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
PubChem CID86342590
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H25F3N6O/c1-33-22(10-13-30-33)23-20-4-2-3-5-21(20)24(32-31-23)34-14-11-18(12-15-34)29-16-17-6-8-19(9-7-17)35-25(26,27)28/h2-10,13,18,29H,11-12,14-16H2,1H3
InChIKeyJIWRQZJFOQHDMH-UHFFFAOYSA-N
XLogP4.69
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (CID 86342590) is 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12.
What is the InChIKey of 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The InChIKey is JIWRQZJFOQHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-33-22(10-13-30-33)23-20-4-2-3-5-21(20)24(32-31-23)34-14-11-18(12-15-34)29-16-17-6-8-19(9-7-17)35-25(26,27)28/h2-10,13,18,29H,11-12,14-16H2,1H3.
What are the key properties of 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine has a molecular weight of 482.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 86342590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).