1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol

C27H24F7NO2 — CID 11947909

IUPAC1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
SMILESCC(O)c1ccc2c(n1)CC[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H24F7NO2/c1-14(36)22-8-7-21-23(35-22)9-10-24(25(21)16-3-5-20(28)6-4-16)37-15(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-8,11-15,24-25,36H,9-10H2,1-2H3/t14?,15-,24+,25+/m1/s1
InChIKeySSPHNMQKRTYPGI-CEZNLVOFSA-N
MW527.48 g/mol
LogP7.54
Rot. Bonds5

About 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol

1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol (PubChem CID 11947909) has the molecular formula C27H24F7NO2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol.

Molecular Properties

Compound Name1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
PubChem CID11947909
Molecular FormulaC27H24F7NO2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
SMILESCC(O)c1ccc2c(n1)CC[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H24F7NO2/c1-14(36)22-8-7-21-23(35-22)9-10-24(25(21)16-3-5-20(28)6-4-16)37-15(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-8,11-15,24-25,36H,9-10H2,1-2H3/t14?,15-,24+,25+/m1/s1
InChIKeySSPHNMQKRTYPGI-CEZNLVOFSA-N
XLogP7.54
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-chloro-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858117
(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
(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
(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
(7S,8S)-7-[(1S)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 71131740
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid
CID 87532969
(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
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
CID 18404451

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol?
The IUPAC name of 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) is 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol.
What is the SMILES notation for 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol?
The canonical SMILES for 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol is CC(O)c1ccc2c(n1)CC[C@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1.
What is the InChIKey of 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol?
The InChIKey is SSPHNMQKRTYPGI-CEZNLVOFSA-N. The full InChI is InChI=1S/C27H24F7NO2/c1-14(36)22-8-7-21-23(35-22)9-10-24(25(21)16-3-5-20(28)6-4-16)37-15(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-8,11-15,24-25,36H,9-10H2,1-2H3/t14?,15-,24+,25+/m1/s1.
What are the key properties of 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol?
1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol has a molecular weight of 527.48 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol is sourced from PubChem (CID 11947909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).