2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

C19H23F3N4O3 — CID 163200924

IUPAC2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1
InChIInChI=1S/C19H23F3N4O3/c1-11-7-14(29-19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-12-3-4-13(10-27)26(2)9-12/h5-8,12-13,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyTWWJUYOTMQPPCR-QWHCGFSZSA-N
MW412.41 g/mol
LogP2.92
Rot. Bonds5

About 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (PubChem CID 163200924) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
PubChem CID163200924
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1
InChIInChI=1S/C19H23F3N4O3/c1-11-7-14(29-19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-12-3-4-13(10-27)26(2)9-12/h5-8,12-13,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyTWWJUYOTMQPPCR-QWHCGFSZSA-N
XLogP2.92
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (CID 163200924) is 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](CO)N(C)C2)nn1.
What is the InChIKey of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The InChIKey is TWWJUYOTMQPPCR-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-11-7-14(29-19(20,21)22)8-16(28)18(11)15-5-6-17(25-24-15)23-12-3-4-13(10-27)26(2)9-12/h5-8,12-13,27-28H,3-4,9-10H2,1-2H3,(H,23,25)/t12-,13+/m0/s1.
What are the key properties of 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol has a molecular weight of 412.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 163200924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).