(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine

C23H19ClF4N2O3S — CID 126662519

IUPAC(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
SMILESN[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19ClF4N2O3S/c24-20-5-2-6-21(25)19(20)13-33-17-8-7-14-9-16(29)12-30(22(14)11-17)34(31,32)18-4-1-3-15(10-18)23(26,27)28/h1-8,10-11,16H,9,12-13,29H2/t16-/m1/s1
InChIKeyIGXZFQCNCROZPE-MRXNPFEDSA-N
MW514.93 g/mol
LogP5.16
Rot. Bonds5

About (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine

(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine (PubChem CID 126662519) has the molecular formula C23H19ClF4N2O3S and a molecular weight of 514.93 g/mol. Its IUPAC name is (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine.

Molecular Properties

Compound Name(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
PubChem CID126662519
Molecular FormulaC23H19ClF4N2O3S
Molecular Weight514.93 g/mol
Exact Mass514.07
IUPAC Name(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine
SMILESN[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19ClF4N2O3S/c24-20-5-2-6-21(25)19(20)13-33-17-8-7-14-9-16(29)12-30(22(14)11-17)34(31,32)18-4-1-3-15(10-18)23(26,27)28/h1-8,10-11,16H,9,12-13,29H2/t16-/m1/s1
InChIKeyIGXZFQCNCROZPE-MRXNPFEDSA-N
XLogP5.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3S)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
CID 118348715
7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 123957617
ethyl 7-[2-(2-chloro-6-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylate
CID 118343235
[(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
7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 118343214
(3R)-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 154389080
(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 126662289
7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118348713
(3R)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3,7-diol
CID 122673037
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
N-[7-amino-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 123502628

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine?
The IUPAC name of (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine (CID 126662519) is (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine.
What is the SMILES notation for (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine?
The canonical SMILES for (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine is N[C@@H]1Cc2ccc(OCc3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine?
The InChIKey is IGXZFQCNCROZPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19ClF4N2O3S/c24-20-5-2-6-21(25)19(20)13-33-17-8-7-14-9-16(29)12-30(22(14)11-17)34(31,32)18-4-1-3-15(10-18)23(26,27)28/h1-8,10-11,16H,9,12-13,29H2/t16-/m1/s1.
What are the key properties of (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine?
(3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine has a molecular weight of 514.93 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(2-chloro-6-fluorophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-amine is sourced from PubChem (CID 126662519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).