2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol

C20H18F3N3O2 — CID 170259050

IUPAC2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CC(O)C2)c2ccccc12
InChIInChI=1S/C20H18F3N3O2/c1-10-6-11(20(21,22)23)7-16(28)17(10)18-14-4-2-3-5-15(14)19(26-25-18)24-12-8-13(27)9-12/h2-7,12-13,27-28H,8-9H2,1H3,(H,24,26)
InChIKeySBWNLNKWSWQVFS-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.26
Rot. Bonds3

About 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 170259050) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID170259050
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CC(O)C2)c2ccccc12
InChIInChI=1S/C20H18F3N3O2/c1-10-6-11(20(21,22)23)7-16(28)17(10)18-14-4-2-3-5-15(14)19(26-25-18)24-12-8-13(27)9-12/h2-7,12-13,27-28H,8-9H2,1H3,(H,24,26)
InChIKeySBWNLNKWSWQVFS-UHFFFAOYSA-N
XLogP4.26
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(3-hydroxycyclobutyl)amino]pyrido[2,3-d]pyridazin-8-yl]-3,5-dimethylphenol
CID 170259056
2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259104
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol
CID 176862069
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
CID 169230291
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
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-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
2-[3-[(3-hydroxycyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259368
[(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-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 170259050) is 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(NC2CC(O)C2)c2ccccc12.
What is the InChIKey of 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is SBWNLNKWSWQVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-10-6-11(20(21,22)23)7-16(28)17(10)18-14-4-2-3-5-15(14)19(26-25-18)24-12-8-13(27)9-12/h2-7,12-13,27-28H,8-9H2,1H3,(H,24,26).
What are the key properties of 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 389.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170259050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).