2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride

C17H22Cl2F3N5O — CID 166099130

IUPAC2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl.Cl
InChIInChI=1S/C17H20F3N5O.2ClH/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12;;/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24);2*1H/t12-;;/m1../s1
InChIKeyQNNIGQKKXZWBGB-CURYUGHLSA-N
MW440.30 g/mol
LogP3.92
Rot. Bonds3

About 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride

2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 166099130) has the molecular formula C17H22Cl2F3N5O and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride
PubChem CID166099130
Molecular FormulaC17H22Cl2F3N5O
Molecular Weight440.30 g/mol
Exact Mass439.12
IUPAC Name2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride
SMILESCc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl.Cl
InChIInChI=1S/C17H20F3N5O.2ClH/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12;;/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24);2*1H/t12-;;/m1../s1
InChIKeyQNNIGQKKXZWBGB-CURYUGHLSA-N
XLogP3.92
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride (CID 166099130) is 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride is Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.Cl.Cl.
What is the InChIKey of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is QNNIGQKKXZWBGB-CURYUGHLSA-N. The full InChI is InChI=1S/C17H20F3N5O.2ClH/c1-10-15(13-6-5-11(8-14(13)26)17(18,19)20)23-24-16(21-10)22-12-4-3-7-25(2)9-12;;/h5-6,8,12,26H,3-4,7,9H2,1-2H3,(H,21,22,24);2*1H/t12-;;/m1../s1.
What are the key properties of 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride?
2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 440.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 166099130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).