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

C26H28F6N2O5 — CID 54227854

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C26H28F6N2O5/c1-6-39-24(36)34-15(3)8-20(19-7-14(2)22(37-4)12-21(19)34)33(23(35)38-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h7,9-12,15,20H,6,8,13H2,1-5H3/t15-,20+/m1/s1
InChIKeyQHCVVAYXTZQDBS-QRWLVFNGSA-N
MW562.51 g/mol
LogP7.11
Rot. Bonds5

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54227854) has the molecular formula C26H28F6N2O5 and a molecular weight of 562.51 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54227854
Molecular FormulaC26H28F6N2O5
Molecular Weight562.51 g/mol
Exact Mass562.19
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C26H28F6N2O5/c1-6-39-24(36)34-15(3)8-20(19-7-14(2)22(37-4)12-21(19)34)33(23(35)38-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h7,9-12,15,20H,6,8,13H2,1-5H3/t15-,20+/m1/s1
InChIKeyQHCVVAYXTZQDBS-QRWLVFNGSA-N
XLogP7.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54227854) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-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-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(C)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-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QHCVVAYXTZQDBS-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H28F6N2O5/c1-6-39-24(36)34-15(3)8-20(19-7-14(2)22(37-4)12-21(19)34)33(23(35)38-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h7,9-12,15,20H,6,8,13H2,1-5H3/t15-,20+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 562.51 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54227854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).