7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C26H24F5NO3S — CID 166991351

IUPAC7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)OC1Cc2ccc(-c3cc(F)ccc3F)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F5NO3S/c1-25(2,3)35-20-11-17-8-7-16(22-14-19(27)9-10-23(22)28)12-24(17)32(15-20)36(33,34)21-6-4-5-18(13-21)26(29,30)31/h4-10,12-14,20H,11,15H2,1-3H3
InChIKeyRRXWHSZCSWIUQX-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.59
Rot. Bonds4

About 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 166991351) has the molecular formula C26H24F5NO3S and a molecular weight of 525.54 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID166991351
Molecular FormulaC26H24F5NO3S
Molecular Weight525.54 g/mol
Exact Mass525.14
IUPAC Name7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)OC1Cc2ccc(-c3cc(F)ccc3F)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F5NO3S/c1-25(2,3)35-20-11-17-8-7-16(22-14-19(27)9-10-23(22)28)12-24(17)32(15-20)36(33,34)21-6-4-5-18(13-21)26(29,30)31/h4-10,12-14,20H,11,15H2,1-3H3
InChIKeyRRXWHSZCSWIUQX-UHFFFAOYSA-N
XLogP6.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-tert-butyl (1R,2R)-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylate
CID 175607407
cis-(1R,2R)-1-tert-butyl-2-[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
CID 175607429
4-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutanenitrile
CID 138627647
3-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1-carboxylic acid
CID 138596557
2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid
CID 129278545
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
[(1S,2R)-2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopent-3-yn-1-yl]methanediol
CID 145207585
N-[[6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopentanecarboxamide
CID 163587496
(3R)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3,7-diol
CID 122673037
[(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate
CID 129278309
[(3R)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate
CID 122672990
N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide
CID 145207389

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 166991351) is 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CC(C)(C)OC1Cc2ccc(-c3cc(F)ccc3F)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is RRXWHSZCSWIUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5NO3S/c1-25(2,3)35-20-11-17-8-7-16(22-14-19(27)9-10-23(22)28)12-24(17)32(15-20)36(33,34)21-6-4-5-18(13-21)26(29,30)31/h4-10,12-14,20H,11,15H2,1-3H3.
What are the key properties of 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 525.54 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 166991351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).