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

C25H26F6N2O5 — CID 20637736

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)ccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-14(2)8-20(19-7-6-18(36-3)12-21(19)33)32(22(34)37-4)13-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h6-7,9-12,14,20H,5,8,13H2,1-4H3/t14-,20+/m1/s1
InChIKeyDLAAPCZYZNWTGO-VLIAUNLRSA-N
MW548.48 g/mol
LogP6.80
Rot. Bonds5

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 20637736) has the molecular formula C25H26F6N2O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-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-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID20637736
Molecular FormulaC25H26F6N2O5
Molecular Weight548.48 g/mol
Exact Mass548.17
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)ccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-14(2)8-20(19-7-6-18(36-3)12-21(19)33)32(22(34)37-4)13-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h6-7,9-12,14,20H,5,8,13H2,1-4H3/t14-,20+/m1/s1
InChIKeyDLAAPCZYZNWTGO-VLIAUNLRSA-N
XLogP6.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.80
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-methyl-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-3,4-dihydro-2H-quinoline-1-carboxylate (CID 20637736) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-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]-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]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)ccc2[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-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DLAAPCZYZNWTGO-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-14(2)8-20(19-7-6-18(36-3)12-21(19)33)32(22(34)37-4)13-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h6-7,9-12,14,20H,5,8,13H2,1-4H3/t14-,20+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 548.48 g/mol, XLogP of 6.80, 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-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 20637736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).