(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C25H26F6N2O6 — CID 18713413

IUPAC(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C25H26F6N2O6/c1-5-39-23(36)32(12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31)18-6-13(2)33(22(34)35)19-11-21(38-4)20(37-3)10-17(18)19/h7-11,13,18H,5-6,12H2,1-4H3,(H,34,35)/t13-,18+/m1/s1
InChIKeyWERZCMZFPJUTNY-ACJLOTCBSA-N
MW564.48 g/mol
LogP6.72
Rot. Bonds6

About (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 18713413) has the molecular formula C25H26F6N2O6 and a molecular weight of 564.48 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID18713413
Molecular FormulaC25H26F6N2O6
Molecular Weight564.48 g/mol
Exact Mass564.17
IUPAC Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C25H26F6N2O6/c1-5-39-23(36)32(12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31)18-6-13(2)33(22(34)35)19-11-21(38-4)20(37-3)10-17(18)19/h7-11,13,18H,5-6,12H2,1-4H3,(H,34,35)/t13-,18+/m1/s1
InChIKeyWERZCMZFPJUTNY-ACJLOTCBSA-N
XLogP6.72
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 18713413) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21.
What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is WERZCMZFPJUTNY-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H26F6N2O6/c1-5-39-23(36)32(12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31)18-6-13(2)33(22(34)35)19-11-21(38-4)20(37-3)10-17(18)19/h7-11,13,18H,5-6,12H2,1-4H3,(H,34,35)/t13-,18+/m1/s1.
What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 564.48 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 18713413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).