(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol

C21H19F3N2O3S — CID 130404359

IUPAC(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CCC[C@H](O)C3)cccc2c1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)15-5-2-7-17(11-15)30(28,29)18-10-14-4-1-8-19(20(14)25-12-18)26-9-3-6-16(27)13-26/h1-2,4-5,7-8,10-12,16,27H,3,6,9,13H2/t16-/m0/s1
InChIKeyNQLQTUMHRIQVEY-INIZCTEOSA-N
MW436.46 g/mol
LogP4.05
Rot. Bonds3

About (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol

(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol (PubChem CID 130404359) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
PubChem CID130404359
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CCC[C@H](O)C3)cccc2c1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)15-5-2-7-17(11-15)30(28,29)18-10-14-4-1-8-19(20(14)25-12-18)26-9-3-6-16(27)13-26/h1-2,4-5,7-8,10-12,16,27H,3,6,9,13H2/t16-/m0/s1
InChIKeyNQLQTUMHRIQVEY-INIZCTEOSA-N
XLogP4.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
(3S)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404376
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylquinoline
CID 25196622
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68728985
1-[3-(3-methoxyphenyl)sulfonylquinolin-8-yl]azetidin-3-ol
CID 130404400
2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 68728197
1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
CID 130404336
[2-[(3S)-3-hydroxypiperidin-1-yl]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146570846
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
8-[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 68727214
8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 118936740

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol (CID 130404359) is (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc2c(N3CCC[C@H](O)C3)cccc2c1.
What is the InChIKey of (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol?
The InChIKey is NQLQTUMHRIQVEY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c22-21(23,24)15-5-2-7-17(11-15)30(28,29)18-10-14-4-1-8-19(20(14)25-12-18)26-9-3-6-16(27)13-26/h1-2,4-5,7-8,10-12,16,27H,3,6,9,13H2/t16-/m0/s1.
What are the key properties of (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol?
(3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol has a molecular weight of 436.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]piperidin-3-ol is sourced from PubChem (CID 130404359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).