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

C23H21F9N2O2 — CID 57143087

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C23H21F9N2O2/c1-3-36-20(35)34-12(2)6-18(17-10-14(21(24,25)26)4-5-19(17)34)33-11-13-7-15(22(27,28)29)9-16(8-13)23(30,31)32/h4-5,7-10,12,18,33H,3,6,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyXGTXXLDZPQCKKW-XIKOKIGWSA-N
MW528.42 g/mol
LogP7.33
Rot. Bonds4

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57143087) has the molecular formula C23H21F9N2O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57143087
Molecular FormulaC23H21F9N2O2
Molecular Weight528.42 g/mol
Exact Mass528.15
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C23H21F9N2O2/c1-3-36-20(35)34-12(2)6-18(17-10-14(21(24,25)26)4-5-19(17)34)33-11-13-7-15(22(27,28)29)9-16(8-13)23(30,31)32/h4-5,7-10,12,18,33H,3,6,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyXGTXXLDZPQCKKW-XIKOKIGWSA-N
XLogP7.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57143087) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XGTXXLDZPQCKKW-XIKOKIGWSA-N. The full InChI is InChI=1S/C23H21F9N2O2/c1-3-36-20(35)34-12(2)6-18(17-10-14(21(24,25)26)4-5-19(17)34)33-11-13-7-15(22(27,28)29)9-16(8-13)23(30,31)32/h4-5,7-10,12,18,33H,3,6,11H2,1-2H3/t12-,18+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 528.42 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57143087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).