N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide

C25H23F3N6O2 — CID 59627401

IUPACN-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H23F3N6O2/c1-33-21(10-13-29-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-24(35)16-6-8-18(9-7-16)36-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H,30,35)
InChIKeyPVBFJNOPAHPYGB-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.33
Rot. Bonds5

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

N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 59627401) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID59627401
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H23F3N6O2/c1-33-21(10-13-29-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-24(35)16-6-8-18(9-7-16)36-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H,30,35)
InChIKeyPVBFJNOPAHPYGB-UHFFFAOYSA-N
XLogP4.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide (CID 59627401) is N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide is Cn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12.
What is the InChIKey of N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is PVBFJNOPAHPYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-33-21(10-13-29-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-24(35)16-6-8-18(9-7-16)36-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H,30,35).
What are the key properties of N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide?
N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59627401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).