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

C26H28F6N2O6 — CID 54293907

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)cc(OC)c2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C26H28F6N2O6/c1-6-40-24(36)34-14(2)7-19(22-20(34)11-18(37-3)12-21(22)38-4)33(23(35)39-5)13-15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-12,14,19H,6-7,13H2,1-5H3/t14-,19+/m1/s1
InChIKeyRZLDXRDWQXBTJY-KUHUBIRLSA-N
MW578.51 g/mol
LogP6.81
Rot. Bonds6

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54293907) has the molecular formula C26H28F6N2O6 and a molecular weight of 578.51 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54293907
Molecular FormulaC26H28F6N2O6
Molecular Weight578.51 g/mol
Exact Mass578.19
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)cc(OC)c2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C26H28F6N2O6/c1-6-40-24(36)34-14(2)7-19(22-20(34)11-18(37-3)12-21(22)38-4)33(23(35)39-5)13-15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-12,14,19H,6-7,13H2,1-5H3/t14-,19+/m1/s1
InChIKeyRZLDXRDWQXBTJY-KUHUBIRLSA-N
XLogP6.81
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54293907) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-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]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)cc(OC)c2[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]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RZLDXRDWQXBTJY-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H28F6N2O6/c1-6-40-24(36)34-14(2)7-19(22-20(34)11-18(37-3)12-21(22)38-4)33(23(35)39-5)13-15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-12,14,19H,6-7,13H2,1-5H3/t14-,19+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 578.51 g/mol, XLogP of 6.81, 6 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]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54293907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).