methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate

C25H21F3N2O4 — CID 102488145

IUPACmethyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-34-24(31)23(21(16-30(32)33)17-12-14-20(15-13-17)25(26,27)28)29-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3/t21-,23+/m1/s1
InChIKeyKNMZLWIUYPNUTA-GGAORHGYSA-N
MW470.45 g/mol
LogP5.14
Rot. Bonds8

About methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate

methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 102488145) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID102488145
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Namemethyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-34-24(31)23(21(16-30(32)33)17-12-14-20(15-13-17)25(26,27)28)29-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3/t21-,23+/m1/s1
InChIKeyKNMZLWIUYPNUTA-GGAORHGYSA-N
XLogP5.14
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090
2-[(1S)-2-nitro-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pentane-1,3-dione
CID 72836797
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
CID 164888029
dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 152740064
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate (CID 102488145) is methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is KNMZLWIUYPNUTA-GGAORHGYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-34-24(31)23(21(16-30(32)33)17-12-14-20(15-13-17)25(26,27)28)29-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,23H,16H2,1H3/t21-,23+/m1/s1.
What are the key properties of methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate?
methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 470.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 102488145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).