ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C28H32F6N2O5S — CID 54175632

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54175632) has the molecular formula C28H32F6N2O5S and a molecular weight of 622.63 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 54175632
• Molecular Formula: C28H32F6N2O5S
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.19
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2cc(OC)c(CSCC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
• InChI: InChI=1S/C28H32F6N2O5S/c1-6-41-26(38)36-16(3)8-22(21-11-18(15-42-7-2)24(39-4)13-23(21)36)35(25(37)40-5)14-17-9-19(27(29,30)31)12-20(10-17)28(32,33)34/h9-13,16,22H,6-8,14-15H2,1-5H3/t16-,22+/m1/s1
• InChIKey: OYDIESAHDKTTCY-ZHRRBRCNSA-N
• XLogP: 8.05
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54175632) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(CSCC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C.

What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is OYDIESAHDKTTCY-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H32F6N2O5S/c1-6-41-26(38)36-16(3)8-22(21-11-18(15-42-7-2)24(39-4)13-23(21)36)35(25(37)40-5)14-17-9-19(27(29,30)31)12-20(10-17)28(32,33)34/h9-13,16,22H,6-8,14-15H2,1-5H3/t16-,22+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 622.63 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54175632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).