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

C26H25F9N2O4 — CID 154452584

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C26H25F9N2O4/c1-4-23(21(38)41-5-2)12-20(18-11-15(24(27,28)29)6-7-19(18)36-23)37(22(39)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,20,36H,4-5,12-13H2,1-3H3/t20-,23+/m0/s1
InChIKeyRGICXOBFJYYYIJ-NZQKXSOJSA-N
MW600.48 g/mol
LogP7.58
Rot. Bonds6

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate (PubChem CID 154452584) has the molecular formula C26H25F9N2O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
PubChem CID154452584
Molecular FormulaC26H25F9N2O4
Molecular Weight600.48 g/mol
Exact Mass600.17
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C26H25F9N2O4/c1-4-23(21(38)41-5-2)12-20(18-11-15(24(27,28)29)6-7-19(18)36-23)37(22(39)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,20,36H,4-5,12-13H2,1-3H3/t20-,23+/m0/s1
InChIKeyRGICXOBFJYYYIJ-NZQKXSOJSA-N
XLogP7.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate (CID 154452584) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
The InChIKey is RGICXOBFJYYYIJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H25F9N2O4/c1-4-23(21(38)41-5-2)12-20(18-11-15(24(27,28)29)6-7-19(18)36-23)37(22(39)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,20,36H,4-5,12-13H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate has a molecular weight of 600.48 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate is sourced from PubChem (CID 154452584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).