2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

C21H20F3N3O2 — CID 167292905

IUPAC2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCCC[C@@H]2O)c2ccccc12
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h1-2,5-6,9-11,16-17,28-29H,3-4,7-8H2,(H,25,27)/t16-,17-/m0/s1
InChIKeyPAXBXEHRSWBRTN-IRXDYDNUSA-N
MW403.40 g/mol
LogP4.74
Rot. Bonds3

About 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 167292905) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID167292905
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCCC[C@@H]2O)c2ccccc12
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h1-2,5-6,9-11,16-17,28-29H,3-4,7-8H2,(H,25,27)/t16-,17-/m0/s1
InChIKeyPAXBXEHRSWBRTN-IRXDYDNUSA-N
XLogP4.74
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 171783144
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 176885149
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 177071112
5-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-4-yl]phenol
CID 167292900
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 167292905) is 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCCC[C@@H]2O)c2ccccc12.
What is the InChIKey of 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PAXBXEHRSWBRTN-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)12-9-10-15(18(29)11-12)19-13-5-1-2-6-14(13)20(27-26-19)25-16-7-3-4-8-17(16)28/h1-2,5-6,9-11,16-17,28-29H,3-4,7-8H2,(H,25,27)/t16-,17-/m0/s1.
What are the key properties of 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 403.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167292905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).