7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C26H23ClF3NO3S — CID 123957617

IUPAC7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(OCc3c(Cl)cccc3C3CC3)cc21
InChIInChI=1S/C26H23ClF3NO3S/c27-24-8-2-7-22(17-9-10-17)23(24)16-34-20-12-11-18-4-3-13-31(25(18)15-20)35(32,33)21-6-1-5-19(14-21)26(28,29)30/h1-2,5-8,11-12,14-15,17H,3-4,9-10,13,16H2
InChIKeyHDHJYCJOVRGOOT-UHFFFAOYSA-N
MW521.99 g/mol
LogP6.96
Rot. Bonds6

About 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 123957617) has the molecular formula C26H23ClF3NO3S and a molecular weight of 521.99 g/mol. Its IUPAC name is 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID123957617
Molecular FormulaC26H23ClF3NO3S
Molecular Weight521.99 g/mol
Exact Mass521.10
IUPAC Name7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(OCc3c(Cl)cccc3C3CC3)cc21
InChIInChI=1S/C26H23ClF3NO3S/c27-24-8-2-7-22(17-9-10-17)23(24)16-34-20-12-11-18-4-3-13-31(25(18)15-20)35(32,33)21-6-1-5-19(14-21)26(28,29)30/h1-2,5-8,11-12,14-15,17H,3-4,9-10,13,16H2
InChIKeyHDHJYCJOVRGOOT-UHFFFAOYSA-N
XLogP6.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 126662519
6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 129278646
7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 118343214
7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 145207583
7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 144958616
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 2129442
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46570501
[(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
1-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-amine
CID 62266376
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
CID 18125897

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 123957617) is 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2ccc(OCc3c(Cl)cccc3C3CC3)cc21.
What is the InChIKey of 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is HDHJYCJOVRGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO3S/c27-24-8-2-7-22(17-9-10-17)23(24)16-34-20-12-11-18-4-3-13-31(25(18)15-20)35(32,33)21-6-1-5-19(14-21)26(28,29)30/h1-2,5-8,11-12,14-15,17H,3-4,9-10,13,16H2.
What are the key properties of 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 521.99 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 123957617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).