(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol

C18H16F3N3O3 — CID 166456099

IUPAC(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)10-5-6-14(15(27)7-10)16-12-3-1-2-4-13(12)17(24-23-16)22-8-11(26)9-25/h1-7,11,25-27H,8-9H2,(H,22,24)/t11-/m0/s1
InChIKeyCEGVLCNHZDUFIJ-NSHDSACASA-N
MW379.34 g/mol
LogP2.79
Rot. Bonds5

About (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol

(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol (PubChem CID 166456099) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
PubChem CID166456099
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)10-5-6-14(15(27)7-10)16-12-3-1-2-4-13(12)17(24-23-16)22-8-11(26)9-25/h1-7,11,25-27H,8-9H2,(H,22,24)/t11-/m0/s1
InChIKeyCEGVLCNHZDUFIJ-NSHDSACASA-N
XLogP2.79
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol (CID 166456099) is (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol is OC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12.
What is the InChIKey of (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol?
The InChIKey is CEGVLCNHZDUFIJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)10-5-6-14(15(27)7-10)16-12-3-1-2-4-13(12)17(24-23-16)22-8-11(26)9-25/h1-7,11,25-27H,8-9H2,(H,22,24)/t11-/m0/s1.
What are the key properties of (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol?
(2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol has a molecular weight of 379.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]propane-1,2-diol is sourced from PubChem (CID 166456099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).