(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride

C22H23Cl2F3N2O — CID 155547939

IUPAC(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride
SMILESCl.Cl.O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)[C@@H]1CCCCN1
InChIInChI=1S/C22H21F3N2O.2ClH/c23-22(24,25)15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)27-20)21(28)19-7-3-4-12-26-19;;/h1-2,5-6,8-11,13,19,21,26,28H,3-4,7,12H2;2*1H/t19-,21+;;/m0../s1
InChIKeyYZQOATZQXKCWRZ-OYQUNXGCSA-N
MW459.34 g/mol
LogP5.94
Rot. Bonds3

About (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride

(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride (PubChem CID 155547939) has the molecular formula C22H23Cl2F3N2O and a molecular weight of 459.34 g/mol. Its IUPAC name is (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride
PubChem CID155547939
Molecular FormulaC22H23Cl2F3N2O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride
SMILESCl.Cl.O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)[C@@H]1CCCCN1
InChIInChI=1S/C22H21F3N2O.2ClH/c23-22(24,25)15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)27-20)21(28)19-7-3-4-12-26-19;;/h1-2,5-6,8-11,13,19,21,26,28H,3-4,7,12H2;2*1H/t19-,21+;;/m0../s1
InChIKeyYZQOATZQXKCWRZ-OYQUNXGCSA-N
XLogP5.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride?
The IUPAC name of (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride (CID 155547939) is (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride.
What is the SMILES notation for (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride?
The canonical SMILES for (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride is Cl.Cl.O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)[C@@H]1CCCCN1.
What is the InChIKey of (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride?
The InChIKey is YZQOATZQXKCWRZ-OYQUNXGCSA-N. The full InChI is InChI=1S/C22H21F3N2O.2ClH/c23-22(24,25)15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)27-20)21(28)19-7-3-4-12-26-19;;/h1-2,5-6,8-11,13,19,21,26,28H,3-4,7,12H2;2*1H/t19-,21+;;/m0../s1.
What are the key properties of (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride?
(R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride has a molecular weight of 459.34 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;dihydrochloride is sourced from PubChem (CID 155547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).