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

C24H22F6N2O — CID 16728112

IUPAC(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol
SMILESO[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C24H22F6N2O/c25-23(26,27)18-10-6-9-16-17(13-20(24(28,29)30)31-21(16)18)22(33)19-11-4-5-12-32(19)14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,33H,4-5,11-12,14H2/t19-,22-/m0/s1
InChIKeyDLGOATJBLFNFSJ-UGKGYDQZSA-N
MW468.44 g/mol
LogP6.36
Rot. Bonds4

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

(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol (PubChem CID 16728112) has the molecular formula C24H22F6N2O and a molecular weight of 468.44 g/mol. Its IUPAC name is (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol.

Molecular Properties

Compound Name(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol
PubChem CID16728112
Molecular FormulaC24H22F6N2O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Name(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol
SMILESO[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C24H22F6N2O/c25-23(26,27)18-10-6-9-16-17(13-20(24(28,29)30)31-21(16)18)22(33)19-11-4-5-12-32(19)14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,33H,4-5,11-12,14H2/t19-,22-/m0/s1
InChIKeyDLGOATJBLFNFSJ-UGKGYDQZSA-N
XLogP6.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
9-(((3-(Trifluoromethyl)phenyl)methyl)imino)-1,2,3,4,9,10-hexahydroacridin-1-ol
CID 3025626
Flutroline
CID 51174

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol?
The IUPAC name of (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol (CID 16728112) is (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol.
What is the SMILES notation for (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol?
The canonical SMILES for (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol is O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol?
The InChIKey is DLGOATJBLFNFSJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H22F6N2O/c25-23(26,27)18-10-6-9-16-17(13-20(24(28,29)30)31-21(16)18)22(33)19-11-4-5-12-32(19)14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,33H,4-5,11-12,14H2/t19-,22-/m0/s1.
What are the key properties of (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol?
(S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol has a molecular weight of 468.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-1-benzylpiperidin-2-yl]-[2,8-bis(trifluoromethyl)quinolin-4-yl]methanol is sourced from PubChem (CID 16728112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).