(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol

C20H20F6N2O — CID 16728113

IUPAC(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol
SMILESC=CCN1CCCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H20F6N2O/c1-2-9-28-10-4-3-8-15(28)18(29)13-11-16(20(24,25)26)27-17-12(13)6-5-7-14(17)19(21,22)23/h2,5-7,11,15,18,29H,1,3-4,8-10H2/t15-,18-/m0/s1
InChIKeyNTSLLAQENLGVQY-YJBOKZPZSA-N
MW418.38 g/mol
LogP5.35
Rot. Bonds4

About (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol (PubChem CID 16728113) has the molecular formula C20H20F6N2O and a molecular weight of 418.38 g/mol. Its IUPAC name is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol
PubChem CID16728113
Molecular FormulaC20H20F6N2O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol
SMILESC=CCN1CCCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H20F6N2O/c1-2-9-28-10-4-3-8-15(28)18(29)13-11-16(20(24,25)26)27-17-12(13)6-5-7-14(17)19(21,22)23/h2,5-7,11,15,18,29H,1,3-4,8-10H2/t15-,18-/m0/s1
InChIKeyNTSLLAQENLGVQY-YJBOKZPZSA-N
XLogP5.35
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Mefloquine
CID 4046
Cinchonidine
CID 101744
Cinchonine
CID 90454
Mefloquine Hydrochloride
CID 65329
(-)-Mefloquine
CID 40692
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
(+)-Mefloquine
CID 456309
Dihydrocinchonidine
CID 6914728
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
(9R)-Cinchonan-9-ol
CID 5702153

Frequently Asked Questions

What is the IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol?
The IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol (CID 16728113) is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol.
What is the SMILES notation for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol?
The canonical SMILES for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol is C=CCN1CCCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol?
The InChIKey is NTSLLAQENLGVQY-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H20F6N2O/c1-2-9-28-10-4-3-8-15(28)18(29)13-11-16(20(24,25)26)27-17-12(13)6-5-7-14(17)19(21,22)23/h2,5-7,11,15,18,29H,1,3-4,8-10H2/t15-,18-/m0/s1.
What are the key properties of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol?
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol has a molecular weight of 418.38 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-1-prop-2-enylpiperidin-2-yl]methanol is sourced from PubChem (CID 16728113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).