ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate

C24H23ClF6N2O4 — CID 140506936

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate (PubChem CID 140506936) has the molecular formula C24H23ClF6N2O4 and a molecular weight of 552.90 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate
• PubChem CID: 140506936
• Molecular Formula: C24H23ClF6N2O4
• Molecular Weight: 552.90 g/mol
• Exact Mass: 552.13
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@]1(C)Cl
• InChI: InChI=1S/C24H23ClF6N2O4/c1-4-37-21(35)33-18-8-6-5-7-17(18)19(12-22(33,2)25)32(20(34)36-3)13-14-9-15(23(26,27)28)11-16(10-14)24(29,30)31/h5-11,19H,4,12-13H2,1-3H3/t19-,22-/m0/s1
• InChIKey: GMIGCMINHDUSSB-UGKGYDQZSA-N
• XLogP: 7.36
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.90
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate (CID 140506936) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@]1(C)Cl.

What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate?

The InChIKey is GMIGCMINHDUSSB-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H23ClF6N2O4/c1-4-37-21(35)33-18-8-6-5-7-17(18)19(12-22(33,2)25)32(20(34)36-3)13-14-9-15(23(26,27)28)11-16(10-14)24(29,30)31/h5-11,19H,4,12-13H2,1-3H3/t19-,22-/m0/s1.

What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate?

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 552.90 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-chloro-2-methyl-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 140506936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).