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

C27H30F6N2O5S — CID 54440243

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CSC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C27H30F6N2O5S/c1-6-40-25(37)35-15(2)7-21(20-10-17(14-41-5)23(38-3)12-22(20)35)34(24(36)39-4)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1
InChIKeyWNPAJOVVWIMLTC-VFNWGFHPSA-N
MW608.60 g/mol
LogP7.66
Rot. Bonds7

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54440243) has the molecular formula C27H30F6N2O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54440243
Molecular FormulaC27H30F6N2O5S
Molecular Weight608.60 g/mol
Exact Mass608.18
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CSC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C27H30F6N2O5S/c1-6-40-25(37)35-15(2)7-21(20-10-17(14-41-5)23(38-3)12-22(20)35)34(24(36)39-4)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1
InChIKeyWNPAJOVVWIMLTC-VFNWGFHPSA-N
XLogP7.66
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-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-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54440243) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(CSC)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]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WNPAJOVVWIMLTC-VFNWGFHPSA-N. The full InChI is InChI=1S/C27H30F6N2O5S/c1-6-40-25(37)35-15(2)7-21(20-10-17(14-41-5)23(38-3)12-22(20)35)34(24(36)39-4)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 7.66, 7 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]-7-methoxy-2-methyl-6-(methylsulfanylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54440243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).