ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

C24H28F4N4O2 — CID 171503943

IUPACethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC.CC1(O)CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)(F)F)c4F)c3c2)CC1
InChIInChI=1S/C22H22F4N4O2.C2H6/c1-21(32)4-6-30(7-5-21)14-2-3-18-16(9-14)19(12-28-29-18)27-11-13-8-15(31)10-17(20(13)23)22(24,25)26;1-2/h2-3,8-10,12,31-32H,4-7,11H2,1H3,(H,27,29);1-2H3
InChIKeyPMAJKZTWNHLJTF-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.48
Rot. Bonds4

About ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 171503943) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Nameethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
PubChem CID171503943
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Nameethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC.CC1(O)CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)(F)F)c4F)c3c2)CC1
InChIInChI=1S/C22H22F4N4O2.C2H6/c1-21(32)4-6-30(7-5-21)14-2-3-18-16(9-14)19(12-28-29-18)27-11-13-8-15(31)10-17(20(13)23)22(24,25)26;1-2/h2-3,8-10,12,31-32H,4-7,11H2,1H3,(H,27,29);1-2H3
InChIKeyPMAJKZTWNHLJTF-UHFFFAOYSA-N
XLogP5.48
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (CID 171503943) is ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is CC.CC1(O)CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)(F)F)c4F)c3c2)CC1.
What is the InChIKey of ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is PMAJKZTWNHLJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2.C2H6/c1-21(32)4-6-30(7-5-21)14-2-3-18-16(9-14)19(12-28-29-18)27-11-13-8-15(31)10-17(20(13)23)22(24,25)26;1-2/h2-3,8-10,12,31-32H,4-7,11H2,1H3,(H,27,29);1-2H3.
What are the key properties of ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 480.51 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 171503943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).