7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C23H17F6NO3S — CID 145207583

IUPAC7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C23H17F6NO3S/c24-18-9-16(10-19(13-18)33-22(25)26)15-7-6-14-3-2-8-30(21(14)11-15)34(31,32)20-5-1-4-17(12-20)23(27,28)29/h1,4-7,9-13,22H,2-3,8H2
InChIKeyBGCGJXPFDLOPJG-UHFFFAOYSA-N
MW501.45 g/mol
LogP6.25
Rot. Bonds5

About 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 145207583) has the molecular formula C23H17F6NO3S and a molecular weight of 501.45 g/mol. Its IUPAC name is 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID145207583
Molecular FormulaC23H17F6NO3S
Molecular Weight501.45 g/mol
Exact Mass501.08
IUPAC Name7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C23H17F6NO3S/c24-18-9-16(10-19(13-18)33-22(25)26)15-7-6-14-3-2-8-30(21(14)11-15)34(31,32)20-5-1-4-17(12-20)23(27,28)29/h1,4-7,9-13,22H,2-3,8H2
InChIKeyBGCGJXPFDLOPJG-UHFFFAOYSA-N
XLogP6.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
CID 155021174
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
CID 138596571
2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 139035058
4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate
CID 155021194
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 155530797
[(2R)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 175398731
3-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]propanoic acid
CID 146297742
2-[7-[3-(difluoromethoxy)-5-fluorophenyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]sulfonyl-2H-quinazolin-3-yl]-N-methylethanesulfonamide
CID 146297878
1-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 167286216

Frequently Asked Questions

What is the IUPAC name of 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 145207583) is 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is BGCGJXPFDLOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6NO3S/c24-18-9-16(10-19(13-18)33-22(25)26)15-7-6-14-3-2-8-30(21(14)11-15)34(31,32)20-5-1-4-17(12-20)23(27,28)29/h1,4-7,9-13,22H,2-3,8H2.
What are the key properties of 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 501.45 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 145207583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).