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

C31H31F9N4O2 — CID 86611851

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-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)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H31F9N4O2/c1-4-7-18-16-41-27(42-24(18)12-17-10-20(30(35,36)37)13-21(11-17)31(38,39)40)43-25-15-22(5-2)44(28(45)46-6-3)26-9-8-19(14-23(25)26)29(32,33)34/h8-11,13-14,16,22,25H,4-7,12,15H2,1-3H3,(H,41,42,43)/t22-,25+/m1/s1
InChIKeyOFQDZSSSCAQOSH-RDGATRHJSA-N
MW662.60 g/mol
LogP9.37
Rot. Bonds8

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86611851) has the molecular formula C31H31F9N4O2 and a molecular weight of 662.60 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86611851
Molecular FormulaC31H31F9N4O2
Molecular Weight662.60 g/mol
Exact Mass662.23
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-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)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H31F9N4O2/c1-4-7-18-16-41-27(42-24(18)12-17-10-20(30(35,36)37)13-21(11-17)31(38,39)40)43-25-15-22(5-2)44(28(45)46-6-3)26-9-8-19(14-23(25)26)29(32,33)34/h8-11,13-14,16,22,25H,4-7,12,15H2,1-3H3,(H,41,42,43)/t22-,25+/m1/s1
InChIKeyOFQDZSSSCAQOSH-RDGATRHJSA-N
XLogP9.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86611851) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-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)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is OFQDZSSSCAQOSH-RDGATRHJSA-N. The full InChI is InChI=1S/C31H31F9N4O2/c1-4-7-18-16-41-27(42-24(18)12-17-10-20(30(35,36)37)13-21(11-17)31(38,39)40)43-25-15-22(5-2)44(28(45)46-6-3)26-9-8-19(14-23(25)26)29(32,33)34/h8-11,13-14,16,22,25H,4-7,12,15H2,1-3H3,(H,41,42,43)/t22-,25+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 662.60 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86611851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).