N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

C20H18F3N3O2S — CID 169259505

IUPACN-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCS(=O)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c1-29(27,28)19(10-11-19)12-24-18-16-5-3-2-4-15(16)17(25-26-18)13-6-8-14(9-7-13)20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26)
InChIKeyXDHJXDPYKSLMAS-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.30
Rot. Bonds5

About N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (PubChem CID 169259505) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
PubChem CID169259505
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCS(=O)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2S/c1-29(27,28)19(10-11-19)12-24-18-16-5-3-2-4-15(16)17(25-26-18)13-6-8-14(9-7-13)20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26)
InChIKeyXDHJXDPYKSLMAS-UHFFFAOYSA-N
XLogP4.30
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The IUPAC name of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (CID 169259505) is N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.
What is the SMILES notation for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The canonical SMILES for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is CS(=O)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The InChIKey is XDHJXDPYKSLMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-29(27,28)19(10-11-19)12-24-18-16-5-3-2-4-15(16)17(25-26-18)13-6-8-14(9-7-13)20(21,22)23/h2-9H,10-12H2,1H3,(H,24,26).
What are the key properties of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine has a molecular weight of 421.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is sourced from PubChem (CID 169259505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).