4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one

C20H19ClF3N5O — CID 59743135

IUPAC4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cc(C(F)(F)F)ccc3N3CCNCC3)ccc12
InChIInChI=1S/C20H19ClF3N5O/c21-18-16-10-14(2-3-15(16)19(30)28-27-18)26-11-12-9-13(20(22,23)24)1-4-17(12)29-7-5-25-6-8-29/h1-4,9-10,25-26H,5-8,11H2,(H,28,30)
InChIKeyVHQXYWJRDLDTNF-UHFFFAOYSA-N
MW437.85 g/mol
LogP3.62
Rot. Bonds4

About 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one

4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 59743135) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID59743135
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cc(C(F)(F)F)ccc3N3CCNCC3)ccc12
InChIInChI=1S/C20H19ClF3N5O/c21-18-16-10-14(2-3-15(16)19(30)28-27-18)26-11-12-9-13(20(22,23)24)1-4-17(12)29-7-5-25-6-8-29/h1-4,9-10,25-26H,5-8,11H2,(H,28,30)
InChIKeyVHQXYWJRDLDTNF-UHFFFAOYSA-N
XLogP3.62
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-6-[[2-(1,4-diazepan-1-yl)phenyl]methylamino]-2H-phthalazin-1-one
CID 59743147
4-chloro-6-[(2-morpholin-4-ylphenyl)methylamino]-2H-phthalazin-1-one
CID 58447220
4-chloro-6-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one
CID 67416695
4-chloro-6-[[3-(trifluoromethoxy)phenyl]methylamino]-2H-phthalazin-1-one
CID 58447211
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one
CID 24948726
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[7-(trifluoromethyl)naphthalen-1-yl]piperazine;dihydrochloride
CID 69163017
4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162363983
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922
3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal
CID 175997049
4-(1-fluorocyclopropyl)-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162364234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one (CID 59743135) is 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cc(C(F)(F)F)ccc3N3CCNCC3)ccc12.
What is the InChIKey of 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is VHQXYWJRDLDTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c21-18-16-10-14(2-3-15(16)19(30)28-27-18)26-11-12-9-13(20(22,23)24)1-4-17(12)29-7-5-25-6-8-29/h1-4,9-10,25-26H,5-8,11H2,(H,28,30).
What are the key properties of 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 437.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 59743135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).