(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid

C17H19Cl2F3N2O4S — CID 3059439

IUPAC(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.O[C@@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChIInChI=1S/C16H15Cl2F3N2O.CH4O3S/c17-8-5-9-10(15(24)12-3-1-2-4-22-12)7-13(16(19,20)21)23-14(9)11(18)6-8;1-5(2,3)4/h5-7,12,15,22,24H,1-4H2;1H3,(H,2,3,4)/t12-,15-;/m0./s1
InChIKeyBKVZXESTLGCNPZ-NXCSSKFKSA-N
MW475.32 g/mol
LogP4.24
Rot. Bonds2

About (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid

(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid (PubChem CID 3059439) has the molecular formula C17H19Cl2F3N2O4S and a molecular weight of 475.32 g/mol. Its IUPAC name is (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid.

Molecular Properties

Compound Name(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid
PubChem CID3059439
Molecular FormulaC17H19Cl2F3N2O4S
Molecular Weight475.32 g/mol
Exact Mass474.04
IUPAC Name(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.O[C@@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChIInChI=1S/C16H15Cl2F3N2O.CH4O3S/c17-8-5-9-10(15(24)12-3-1-2-4-22-12)7-13(16(19,20)21)23-14(9)11(18)6-8;1-5(2,3)4/h5-7,12,15,22,24H,1-4H2;1H3,(H,2,3,4)/t12-,15-;/m0./s1
InChIKeyBKVZXESTLGCNPZ-NXCSSKFKSA-N
XLogP4.24
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid?
The IUPAC name of (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid (CID 3059439) is (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid.
What is the SMILES notation for (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid?
The canonical SMILES for (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid is CS(=O)(=O)O.O[C@@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1.
What is the InChIKey of (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid?
The InChIKey is BKVZXESTLGCNPZ-NXCSSKFKSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O.CH4O3S/c17-8-5-9-10(15(24)12-3-1-2-4-22-12)7-13(16(19,20)21)23-14(9)11(18)6-8;1-5(2,3)4/h5-7,12,15,22,24H,1-4H2;1H3,(H,2,3,4)/t12-,15-;/m0./s1.
What are the key properties of (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid?
(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid has a molecular weight of 475.32 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid is sourced from PubChem (CID 3059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).