(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride

C35H31ClF12N4O2 — CID 161281228

IUPAC(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride
SMILESC.Cl.O=C(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1.[H][H]
InChIInChI=1S/C17H16F6N2O.C17H8F6N2O.CH4.ClH.H2/c2*18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;;;/h3-5,8,12,15,24,26H,1-2,6-7H2;1-8H;1H4;2*1H/t12-,15+;;;;/m0..../s1
InChIKeyYPFJFEGMEREJTQ-VUXFJIQYSA-N
MW803.09 g/mol
LogP10.65
Rot. Bonds4

About (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride

(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride (PubChem CID 161281228) has the molecular formula C35H31ClF12N4O2 and a molecular weight of 803.09 g/mol. Its IUPAC name is (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Name(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride
PubChem CID161281228
Molecular FormulaC35H31ClF12N4O2
Molecular Weight803.09 g/mol
Exact Mass802.19
IUPAC Name(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride
SMILESC.Cl.O=C(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1.[H][H]
InChIInChI=1S/C17H16F6N2O.C17H8F6N2O.CH4.ClH.H2/c2*18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;;;/h3-5,8,12,15,24,26H,1-2,6-7H2;1-8H;1H4;2*1H/t12-,15+;;;;/m0..../s1
InChIKeyYPFJFEGMEREJTQ-VUXFJIQYSA-N
XLogP10.65
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride?
The IUPAC name of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride (CID 161281228) is (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride.
What is the SMILES notation for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride?
The canonical SMILES for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride is C.Cl.O=C(c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1.[H][H].
What is the InChIKey of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride?
The InChIKey is YPFJFEGMEREJTQ-VUXFJIQYSA-N. The full InChI is InChI=1S/C17H16F6N2O.C17H8F6N2O.CH4.ClH.H2/c2*18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11;;;/h3-5,8,12,15,24,26H,1-2,6-7H2;1-8H;1H4;2*1H/t12-,15+;;;;/m0..../s1.
What are the key properties of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride?
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride has a molecular weight of 803.09 g/mol, XLogP of 10.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride is sourced from PubChem (CID 161281228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).