2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

C20H18F3N3O2 — CID 177071112

IUPAC2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOCC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)12-5-6-15(16(28)9-12)17-13-3-1-2-4-14(13)18(26-25-17)24-10-19(11-27)7-8-19/h1-6,9,27-28H,7-8,10-11H2,(H,24,26)
InChIKeyCBBVSJADGUYBMZ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 177071112) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID177071112
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOCC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CC1
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)12-5-6-15(16(28)9-12)17-13-3-1-2-4-14(13)18(26-25-17)24-10-19(11-27)7-8-19/h1-6,9,27-28H,7-8,10-11H2,(H,24,26)
InChIKeyCBBVSJADGUYBMZ-UHFFFAOYSA-N
XLogP4.21
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
CID 171830863
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 176885149
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 169259505
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146
carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 170316814
[1-[[(4-methylphthalazin-1-yl)amino]methyl]cyclopentyl]methanol
CID 115360695
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
[(3R,5R)-5-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]piperidin-3-yl] formate
CID 171852356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 177071112) is 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is OCC1(CNc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)CC1.
What is the InChIKey of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CBBVSJADGUYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)12-5-6-15(16(28)9-12)17-13-3-1-2-4-14(13)18(26-25-17)24-10-19(11-27)7-8-19/h1-6,9,27-28H,7-8,10-11H2,(H,24,26).
What are the key properties of 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 389.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177071112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).