3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol

C21H20F3N3O3 — CID 169259706

IUPAC3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
SMILESCOCC1(O)COCC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C21H20F3N3O3/c1-29-11-20(28)12-30-10-17(20)25-19-16-5-3-2-4-15(16)18(26-27-19)13-6-8-14(9-7-13)21(22,23)24/h2-9,17,28H,10-12H2,1H3,(H,25,27)
InChIKeyBDPRQBDIICUXNM-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.50
Rot. Bonds5

About 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol

3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol (PubChem CID 169259706) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol.

Molecular Properties

Compound Name3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
PubChem CID169259706
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
SMILESCOCC1(O)COCC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C21H20F3N3O3/c1-29-11-20(28)12-30-10-17(20)25-19-16-5-3-2-4-15(16)18(26-27-19)13-6-8-14(9-7-13)21(22,23)24/h2-9,17,28H,10-12H2,1H3,(H,25,27)
InChIKeyBDPRQBDIICUXNM-UHFFFAOYSA-N
XLogP3.50
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 169259505
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874
carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 170316814
1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
CID 170311563
tert-butyl (3S)-3-[[8-fluoro-4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylate
CID 169259258
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 69209047

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol?
The IUPAC name of 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol (CID 169259706) is 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol.
What is the SMILES notation for 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol?
The canonical SMILES for 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol is COCC1(O)COCC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol?
The InChIKey is BDPRQBDIICUXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-11-20(28)12-30-10-17(20)25-19-16-5-3-2-4-15(16)18(26-27-19)13-6-8-14(9-7-13)21(22,23)24/h2-9,17,28H,10-12H2,1H3,(H,25,27).
What are the key properties of 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol?
3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol has a molecular weight of 419.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol is sourced from PubChem (CID 169259706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).