ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C25H32F3NO5 — CID 90894948

IUPACethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@H](OC(C)=O)C[C@H]2CC)CC1
InChIInChI=1S/C25H32F3NO5/c1-4-19-14-22(34-15(3)30)20-13-18(25(26,27)28)10-11-21(20)29(19)24(32)17-8-6-16(7-9-17)12-23(31)33-5-2/h10-11,13,16-17,19,22H,4-9,12,14H2,1-3H3/t16?,17?,19-,22-/m1/s1
InChIKeyRBQSGGDPNQXKJX-OIKDLRADSA-N
MW483.53 g/mol
LogP5.58
Rot. Bonds6

About ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 90894948) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
PubChem CID90894948
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Nameethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@H](OC(C)=O)C[C@H]2CC)CC1
InChIInChI=1S/C25H32F3NO5/c1-4-19-14-22(34-15(3)30)20-13-18(25(26,27)28)10-11-21(20)29(19)24(32)17-8-6-16(7-9-17)12-23(31)33-5-2/h10-11,13,16-17,19,22H,4-9,12,14H2,1-3H3/t16?,17?,19-,22-/m1/s1
InChIKeyRBQSGGDPNQXKJX-OIKDLRADSA-N
XLogP5.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(2R,4S)-4-[amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 91085214
ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87924606
ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87846922
2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154072011
ethyl 2-[4-[(2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87924628
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
2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
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
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
CID 58748961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 90894948) is ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@H](OC(C)=O)C[C@H]2CC)CC1.
What is the InChIKey of ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The InChIKey is RBQSGGDPNQXKJX-OIKDLRADSA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-4-19-14-22(34-15(3)30)20-13-18(25(26,27)28)10-11-21(20)29(19)24(32)17-8-6-16(7-9-17)12-23(31)33-5-2/h10-11,13,16-17,19,22H,4-9,12,14H2,1-3H3/t16?,17?,19-,22-/m1/s1.
What are the key properties of ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 483.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 90894948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).