(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

C26H20F9NO3 — CID 44591717

IUPAC(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H20F9NO3/c27-24(28,29)23(37)14-36-21(16-5-2-7-18(13-16)39-26(33,34)35)11-10-20-19(8-3-9-22(20)36)15-4-1-6-17(12-15)38-25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2/t21-,23+/m1/s1
InChIKeyCMOJRCASVGGDKQ-GGAORHGYSA-N
MW565.43 g/mol
LogP7.57
Rot. Bonds6

About (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 44591717) has the molecular formula C26H20F9NO3 and a molecular weight of 565.43 g/mol. Its IUPAC name is (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID44591717
Molecular FormulaC26H20F9NO3
Molecular Weight565.43 g/mol
Exact Mass565.13
IUPAC Name(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H20F9NO3/c27-24(28,29)23(37)14-36-21(16-5-2-7-18(13-16)39-26(33,34)35)11-10-20-19(8-3-9-22(20)36)15-4-1-6-17(12-15)38-25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2/t21-,23+/m1/s1
InChIKeyCMOJRCASVGGDKQ-GGAORHGYSA-N
XLogP7.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10025711
CID 10025711
CID 10025712
CID 10025712
CID 10120284
CID 10120284
CID 17754437
CID 17754437
CID 17754439
CID 17754439
CID 24767814
CID 24767814
CID 24767818
CID 24767818
CID 24767824
CID 24767824
CID 24767828
CID 24767828
CID 24767838
CID 24767838
CID 24767839
CID 24767839
CID 24767852
CID 24767852

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 44591717) is (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is CMOJRCASVGGDKQ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H20F9NO3/c27-24(28,29)23(37)14-36-21(16-5-2-7-18(13-16)39-26(33,34)35)11-10-20-19(8-3-9-22(20)36)15-4-1-6-17(12-15)38-25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2/t21-,23+/m1/s1.
What are the key properties of (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 565.43 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 44591717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).