(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol

C23H22F6N2O2 — CID 163196307

IUPAC(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol
SMILESCOC[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C23H22F6N2O2/c1-33-13-15(10-14-6-3-2-4-7-14)30-12-19(32)17-11-20(23(27,28)29)31-21-16(17)8-5-9-18(21)22(24,25)26/h2-9,11,15,19,30,32H,10,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyTZXAENYIJDOHQI-HNAYVOBHSA-N
MW472.43 g/mol
LogP5.15
Rot. Bonds8

About (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol

(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol (PubChem CID 163196307) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol
PubChem CID163196307
Molecular FormulaC23H22F6N2O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Name(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol
SMILESCOC[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C23H22F6N2O2/c1-33-13-15(10-14-6-3-2-4-7-14)30-12-19(32)17-11-20(23(27,28)29)31-21-16(17)8-5-9-18(21)22(24,25)26/h2-9,11,15,19,30,32H,10,12-13H2,1H3/t15-,19+/m0/s1
InChIKeyTZXAENYIJDOHQI-HNAYVOBHSA-N
XLogP5.15
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol?
The IUPAC name of (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol (CID 163196307) is (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol?
The canonical SMILES for (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol is COC[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol?
The InChIKey is TZXAENYIJDOHQI-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c1-33-13-15(10-14-6-3-2-4-7-14)30-12-19(32)17-11-20(23(27,28)29)31-21-16(17)8-5-9-18(21)22(24,25)26/h2-9,11,15,19,30,32H,10,12-13H2,1H3/t15-,19+/m0/s1.
What are the key properties of (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol?
(1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol has a molecular weight of 472.43 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]ethanol is sourced from PubChem (CID 163196307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).