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

C25H19ClF7NO — CID 11858117

IUPAC(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
SMILESC[C@@H](O[C@H]1CCc2c(Cl)ccnc2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF7NO/c1-13(15-10-16(24(28,29)30)12-17(11-15)25(31,32)33)35-21-7-6-19-20(26)8-9-34-23(19)22(21)14-2-4-18(27)5-3-14/h2-5,8-13,21-22H,6-7H2,1H3/t13-,21+,22-/m1/s1
InChIKeyQJEBMZXBGAMILN-BGUDKVOASA-N
MW517.87 g/mol
LogP8.14
Rot. Bonds4

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

(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline (PubChem CID 11858117) has the molecular formula C25H19ClF7NO and a molecular weight of 517.87 g/mol. Its IUPAC name is (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
PubChem CID11858117
Molecular FormulaC25H19ClF7NO
Molecular Weight517.87 g/mol
Exact Mass517.10
IUPAC Name(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
SMILESC[C@@H](O[C@H]1CCc2c(Cl)ccnc2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF7NO/c1-13(15-10-16(24(28,29)30)12-17(11-15)25(31,32)33)35-21-7-6-19-20(26)8-9-34-23(19)22(21)14-2-4-18(27)5-3-14/h2-5,8-13,21-22H,6-7H2,1H3/t13-,21+,22-/m1/s1
InChIKeyQJEBMZXBGAMILN-BGUDKVOASA-N
XLogP8.14
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858034
(7S,8S)-7-[(1S)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 71131740
1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
CID 11947909
(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 59663845
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 11947864
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol
CID 11947863
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,7,8,8a-hexahydroindolizine-5,6-dione
CID 89135503
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-fluoro-4-pyridinyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87674573
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-1-ium-4-ylpiperidin-1-ium dichloride
CID 87782405

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline (CID 11858117) is (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline is C[C@@H](O[C@H]1CCc2c(Cl)ccnc2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is QJEBMZXBGAMILN-BGUDKVOASA-N. The full InChI is InChI=1S/C25H19ClF7NO/c1-13(15-10-16(24(28,29)30)12-17(11-15)25(31,32)33)35-21-7-6-19-20(26)8-9-34-23(19)22(21)14-2-4-18(27)5-3-14/h2-5,8-13,21-22H,6-7H2,1H3/t13-,21+,22-/m1/s1.
What are the key properties of (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline?
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 517.87 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 11858117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).