4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine

C30H19F3N4OS — CID 67318105

IUPAC4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine
SMILESFC(F)(F)Oc1ccc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H19F3N4OS/c31-30(32,33)38-21-12-15-25-26(18-21)34-17-16-27(25)39-22-13-10-20(11-14-22)35-29-24-9-5-4-8-23(24)28(36-37-29)19-6-2-1-3-7-19/h1-18H,(H,35,37)
InChIKeyZZYRIDHQVQMHBE-UHFFFAOYSA-N
MW540.57 g/mol
LogP8.64
Rot. Bonds6

About 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine

4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine (PubChem CID 67318105) has the molecular formula C30H19F3N4OS and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine
PubChem CID67318105
Molecular FormulaC30H19F3N4OS
Molecular Weight540.57 g/mol
Exact Mass540.12
IUPAC Name4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine
SMILESFC(F)(F)Oc1ccc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H19F3N4OS/c31-30(32,33)38-21-12-15-25-26(18-21)34-17-16-27(25)39-22-13-10-20(11-14-22)35-29-24-9-5-4-8-23(24)28(36-37-29)19-6-2-1-3-7-19/h1-18H,(H,35,37)
InChIKeyZZYRIDHQVQMHBE-UHFFFAOYSA-N
XLogP8.64
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine?
The IUPAC name of 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine (CID 67318105) is 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine.
What is the SMILES notation for 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine?
The canonical SMILES for 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine is FC(F)(F)Oc1ccc2c(Sc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine?
The InChIKey is ZZYRIDHQVQMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4OS/c31-30(32,33)38-21-12-15-25-26(18-21)34-17-16-27(25)39-22-13-10-20(11-14-22)35-29-24-9-5-4-8-23(24)28(36-37-29)19-6-2-1-3-7-19/h1-18H,(H,35,37).
What are the key properties of 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine?
4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine has a molecular weight of 540.57 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-[7-(trifluoromethoxy)quinolin-4-yl]sulfanylphenyl]phthalazin-1-amine is sourced from PubChem (CID 67318105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).