ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C25H23F10NO2 — CID 11180475

IUPACethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@@H](CF)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H23F10NO2/c1-3-17-11-18(19-10-14(23(27,28)29)5-6-21(19)36(17)22(37)38-4-2)20(12-26)13-7-15(24(30,31)32)9-16(8-13)25(33,34)35/h5-10,17-18,20H,3-4,11-12H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyNIKAXGSSAMPHOJ-GGPKGHCWSA-N
MW559.44 g/mol
LogP8.73
Rot. Bonds5

About ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11180475) has the molecular formula C25H23F10NO2 and a molecular weight of 559.44 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11180475
Molecular FormulaC25H23F10NO2
Molecular Weight559.44 g/mol
Exact Mass559.16
IUPAC Nameethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@@H](CF)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H23F10NO2/c1-3-17-11-18(19-10-14(23(27,28)29)5-6-21(19)36(17)22(37)38-4-2)20(12-26)13-7-15(24(30,31)32)9-16(8-13)25(33,34)35/h5-10,17-18,20H,3-4,11-12H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyNIKAXGSSAMPHOJ-GGPKGHCWSA-N
XLogP8.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Torcetrapib
CID 159325
CP-532623
CID 10145345
Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 52912223
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9851652
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10031215
Methyl 6-methyl-1,2,3,4-tetrahydroquinolinecarboxylate
CID 1247540
1-(2,6-Dimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 2928826
US10030020, Example 71
CID 132114667
US10030020, Example 158
CID 132114862
US10781211, Example 228
CID 155921904
Ethyl 3,4-dihydroquinoline-1(2H)-carboxylate
CID 108639
5-Phenanthridinecarboxylic acid, ethyl ester
CID 3035349

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H]([C@@H](CF)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NIKAXGSSAMPHOJ-GGPKGHCWSA-N. The full InChI is InChI=1S/C25H23F10NO2/c1-3-17-11-18(19-10-14(23(27,28)29)5-6-21(19)36(17)22(37)38-4-2)20(12-26)13-7-15(24(30,31)32)9-16(8-13)25(33,34)35/h5-10,17-18,20H,3-4,11-12H2,1-2H3/t17-,18-,20+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 559.44 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11180475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).