4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C27H23F4N5O2 — CID 67342513

IUPAC4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F4N5O2/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18/h2-13,17H,14-16H2,1H3,(H,32,37)
InChIKeyPNAVVESJIZZWLF-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.08
Rot. Bonds4

About 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 67342513) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID67342513
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F4N5O2/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18/h2-13,17H,14-16H2,1H3,(H,32,37)
InChIKeyPNAVVESJIZZWLF-UHFFFAOYSA-N
XLogP6.08
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 67342513) is 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is CC1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is PNAVVESJIZZWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-17-16-35(14-15-36(17)26(37)32-20-10-12-21(13-11-20)38-27(29,30)31)25-23-5-3-2-4-22(23)24(33-34-25)18-6-8-19(28)9-7-18/h2-13,17H,14-16H2,1H3,(H,32,37).
What are the key properties of 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 67342513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).