ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C21H21F3N4O2 — CID 154062993

IUPACethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2ccc(C#N)cn2)C[C@@]1(N)CC
InChIInChI=1S/C21H21F3N4O2/c1-3-20(26)10-16(17-7-5-13(11-25)12-27-17)15-9-14(21(22,23)24)6-8-18(15)28(20)19(29)30-4-2/h5-9,12,16H,3-4,10,26H2,1-2H3/t16-,20+/m0/s1
InChIKeyWADHCVBJNRINLA-OXJNMPFZSA-N
MW418.42 g/mol
LogP4.54
Rot. Bonds3

About ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 154062993) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID154062993
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Nameethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2ccc(C#N)cn2)C[C@@]1(N)CC
InChIInChI=1S/C21H21F3N4O2/c1-3-20(26)10-16(17-7-5-13(11-25)12-27-17)15-9-14(21(22,23)24)6-8-18(15)28(20)19(29)30-4-2/h5-9,12,16H,3-4,10,26H2,1-2H3/t16-,20+/m0/s1
InChIKeyWADHCVBJNRINLA-OXJNMPFZSA-N
XLogP4.54
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154175381
2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
CID 154208769
ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 87197291
ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 151613491
(2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
CID 87428935
3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 154158600
(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
CID 150053891
(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
CID 154176375
(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 141123933
ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
CID 146425482
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl (2R,4S)-4-[(3-cyanophenyl)methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11635695

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 154062993) is ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2ccc(C#N)cn2)C[C@@]1(N)CC.
What is the InChIKey of ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is WADHCVBJNRINLA-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-3-20(26)10-16(17-7-5-13(11-25)12-27-17)15-9-14(21(22,23)24)6-8-18(15)28(20)19(29)30-4-2/h5-9,12,16H,3-4,10,26H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 154062993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).