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

C21H20F3N3O2 — CID 167292691

IUPAC2-[4-[[(1R,2R)-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-/m1/s1
InChIKeyPAXBXEHRSWBRTN-IAGOWNOFSA-N
MW403.40 g/mol
LogP4.74
Rot. Bonds3

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

2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 167292691) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID167292691
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[4-[[(1R,2R)-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-/m1/s1
InChIKeyPAXBXEHRSWBRTN-IAGOWNOFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 167292691) is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1R,2R)-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-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PAXBXEHRSWBRTN-IAGOWNOFSA-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-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1R,2R)-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-[[(1R,2R)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167292691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).