2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C18H20F3N3O2 — CID 155284543

IUPAC2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CCC[C@H](O)C2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-10-7-11(18(19,20)21)8-15(26)17(10)14-5-6-16(24-23-14)22-12-3-2-4-13(25)9-12/h5-8,12-13,25-26H,2-4,9H2,1H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyQUUIPPFTSZOOFW-STQMWFEESA-N
MW367.37 g/mol
LogP3.89
Rot. Bonds3

About 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284543) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284543
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CCC[C@H](O)C2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-10-7-11(18(19,20)21)8-15(26)17(10)14-5-6-16(24-23-14)22-12-3-2-4-13(25)9-12/h5-8,12-13,25-26H,2-4,9H2,1H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyQUUIPPFTSZOOFW-STQMWFEESA-N
XLogP3.89
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284543) is 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CCC[C@H](O)C2)nn1.
What is the InChIKey of 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is QUUIPPFTSZOOFW-STQMWFEESA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-10-7-11(18(19,20)21)8-15(26)17(10)14-5-6-16(24-23-14)22-12-3-2-4-13(25)9-12/h5-8,12-13,25-26H,2-4,9H2,1H3,(H,22,24)/t12-,13-/m0/s1.
What are the key properties of 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 367.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).