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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Related Compounds

3-(4-ethylpiperazin-1-yl)-N-(3-hydroxybenzyl)-7-(trifluoromethyl)quinolin-5-amine
CID 50997099
2-[4-[3-[[3-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 140555710
1-[4-[7-(2-Fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone
CID 156527893
3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol
CID 171503911
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
CID 171503912
[4-[4-[[(1R)-1-[2-fluoro-5-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171503924
1-[4-[4-[[3-(Difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one
CID 171503935
1-[4-[[3-(1,1-Difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
CID 171503936
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-7-ol
CID 171503938
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 171503950
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
CID 171503955
4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
CID 171503958

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).