ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C22H27F3N4O2 — CID 66892019

IUPACethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1
InChIInChI=1S/C22H27F3N4O2/c1-4-7-14-12-26-20(27-13-14)28-18-11-16(5-2)29(21(30)31-6-3)19-9-8-15(10-17(18)19)22(23,24)25/h8-10,12-13,16,18H,4-7,11H2,1-3H3,(H,26,27,28)/t16-,18+/m1/s1
InChIKeyFKDXLVZRDNIDRW-AEFFLSMTSA-N
MW436.48 g/mol
LogP5.75
Rot. Bonds6

About ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 66892019) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID66892019
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Nameethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1
InChIInChI=1S/C22H27F3N4O2/c1-4-7-14-12-26-20(27-13-14)28-18-11-16(5-2)29(21(30)31-6-3)19-9-8-15(10-17(18)19)22(23,24)25/h8-10,12-13,16,18H,4-7,11H2,1-3H3,(H,26,27,28)/t16-,18+/m1/s1
InChIKeyFKDXLVZRDNIDRW-AEFFLSMTSA-N
XLogP5.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 66892019) is ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCCc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1.
What is the InChIKey of ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is FKDXLVZRDNIDRW-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-4-7-14-12-26-20(27-13-14)28-18-11-16(5-2)29(21(30)31-6-3)19-9-8-15(10-17(18)19)22(23,24)25/h8-10,12-13,16,18H,4-7,11H2,1-3H3,(H,26,27,28)/t16-,18+/m1/s1.
What are the key properties of ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 66892019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).