(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline

C25H20F7NO — CID 11947814

IUPAC(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
SMILESC[C@H](O[C@@H]1CCc2ncccc2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F7NO/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)34-22-9-8-21-20(3-2-10-33-21)23(22)15-4-6-19(26)7-5-15/h2-7,10-14,22-23H,8-9H2,1H3/t14-,22+,23+/m0/s1
InChIKeyXMPJULYQILAVSU-NYDQNWGQSA-N
MW483.43 g/mol
LogP7.48
Rot. Bonds4

About (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline

(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline (PubChem CID 11947814) has the molecular formula C25H20F7NO and a molecular weight of 483.43 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
PubChem CID11947814
Molecular FormulaC25H20F7NO
Molecular Weight483.43 g/mol
Exact Mass483.14
IUPAC Name(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
SMILESC[C@H](O[C@@H]1CCc2ncccc2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H20F7NO/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)34-22-9-8-21-20(3-2-10-33-21)23(22)15-4-6-19(26)7-5-15/h2-7,10-14,22-23H,8-9H2,1H3/t14-,22+,23+/m0/s1
InChIKeyXMPJULYQILAVSU-NYDQNWGQSA-N
XLogP7.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline (CID 11947814) is (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline is C[C@H](O[C@@H]1CCc2ncccc2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is XMPJULYQILAVSU-NYDQNWGQSA-N. The full InChI is InChI=1S/C25H20F7NO/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)34-22-9-8-21-20(3-2-10-33-21)23(22)15-4-6-19(26)7-5-15/h2-7,10-14,22-23H,8-9H2,1H3/t14-,22+,23+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
(5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 483.43 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 11947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).