ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C29H29F9IN3O3 — CID 87197291

IUPACethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C2=NC(CI)(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)C[C@@]1(N)CC
InChIInChI=1S/C29H29F9IN3O3/c1-3-26(40)14-21(20-12-17(27(30,31)32)5-6-22(20)42(26)24(43)44-4-2)23-41-25(15-39,7-8-45-23)13-16-9-18(28(33,34)35)11-19(10-16)29(36,37)38/h5-6,9-12,21H,3-4,7-8,13-15,40H2,1-2H3/t21-,25?,26+/m0/s1
InChIKeyQZRMBPKDVNTKFE-PYOKFVPOSA-N
MW765.45 g/mol
LogP8.49
Rot. Bonds6

About ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 87197291) has the molecular formula C29H29F9IN3O3 and a molecular weight of 765.45 g/mol. Its IUPAC name is ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID87197291
Molecular FormulaC29H29F9IN3O3
Molecular Weight765.45 g/mol
Exact Mass765.11
IUPAC Nameethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C2=NC(CI)(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)C[C@@]1(N)CC
InChIInChI=1S/C29H29F9IN3O3/c1-3-26(40)14-21(20-12-17(27(30,31)32)5-6-22(20)42(26)24(43)44-4-2)23-41-25(15-39,7-8-45-23)13-16-9-18(28(33,34)35)11-19(10-16)29(36,37)38/h5-6,9-12,21H,3-4,7-8,13-15,40H2,1-2H3/t21-,25?,26+/m0/s1
InChIKeyQZRMBPKDVNTKFE-PYOKFVPOSA-N
XLogP8.49
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.45
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 87197291) is ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](C2=NC(CI)(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)C[C@@]1(N)CC.
What is the InChIKey of ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is QZRMBPKDVNTKFE-PYOKFVPOSA-N. The full InChI is InChI=1S/C29H29F9IN3O3/c1-3-26(40)14-21(20-12-17(27(30,31)32)5-6-22(20)42(26)24(43)44-4-2)23-41-25(15-39,7-8-45-23)13-16-9-18(28(33,34)35)11-19(10-16)29(36,37)38/h5-6,9-12,21H,3-4,7-8,13-15,40H2,1-2H3/t21-,25?,26+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 765.45 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 87197291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).