(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid

C24H18F9NO4 — CID 174505285

IUPAC(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid
SMILESCC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C24H18F9NO4/c1-3-15-10-17(16-9-12(22(25,26)27)4-5-18(16)34(15)21(36)37)19(20(35)38-2)11-6-13(23(28,29)30)8-14(7-11)24(31,32)33/h4-10,15,19H,3H2,1-2H3,(H,36,37)/t15-,19?/m1/s1
InChIKeyVQLKELPRUJUGCL-NYRJJRHWSA-N
MW555.39 g/mol
LogP7.36
Rot. Bonds4

About (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid

(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid (PubChem CID 174505285) has the molecular formula C24H18F9NO4 and a molecular weight of 555.39 g/mol. Its IUPAC name is (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid
PubChem CID174505285
Molecular FormulaC24H18F9NO4
Molecular Weight555.39 g/mol
Exact Mass555.11
IUPAC Name(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid
SMILESCC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C24H18F9NO4/c1-3-15-10-17(16-9-12(22(25,26)27)4-5-18(16)34(15)21(36)37)19(20(35)38-2)11-6-13(23(28,29)30)8-14(7-11)24(31,32)33/h4-10,15,19H,3H2,1-2H3,(H,36,37)/t15-,19?/m1/s1
InChIKeyVQLKELPRUJUGCL-NYRJJRHWSA-N
XLogP7.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 142945301
ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 86594625
ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 87889644
4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 91021840
ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937559
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid (CID 174505285) is (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid is CC[C@@H]1C=C(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid?
The InChIKey is VQLKELPRUJUGCL-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H18F9NO4/c1-3-15-10-17(16-9-12(22(25,26)27)4-5-18(16)34(15)21(36)37)19(20(35)38-2)11-6-13(23(28,29)30)8-14(7-11)24(31,32)33/h4-10,15,19H,3H2,1-2H3,(H,36,37)/t15-,19?/m1/s1.
What are the key properties of (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid?
(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid has a molecular weight of 555.39 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 174505285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).