2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide

C25H23F3N2O5 — CID 59051451

IUPAC2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide
SMILESCOc1ccc([C@@H]([C@@H](Cc2ccccc2)[N+](=O)[O-])N(C(=O)C(F)(F)F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H23F3N2O5/c1-34-20-12-8-18(9-13-20)23(22(30(32)33)16-17-6-4-3-5-7-17)29(24(31)25(26,27)28)19-10-14-21(35-2)15-11-19/h3-15,22-23H,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyWTNKHRXHWPBUPW-PKTZIBPZSA-N
MW488.46 g/mol
LogP5.23
Rot. Bonds9

About 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide (PubChem CID 59051451) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide
PubChem CID59051451
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide
SMILESCOc1ccc([C@@H]([C@@H](Cc2ccccc2)[N+](=O)[O-])N(C(=O)C(F)(F)F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H23F3N2O5/c1-34-20-12-8-18(9-13-20)23(22(30(32)33)16-17-6-4-3-5-7-17)29(24(31)25(26,27)28)19-10-14-21(35-2)15-11-19/h3-15,22-23H,16H2,1-2H3/t22-,23+/m1/s1
InChIKeyWTNKHRXHWPBUPW-PKTZIBPZSA-N
XLogP5.23
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide
CID 59051992
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide
CID 53231276
N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 53231277
N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 71489646
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-(5-methylhex-1-en-3-yl)acetamide
CID 77146558
anisole;2,2,2-trifluoroacetic acid
CID 66633105
2,2,2-trifluoro-N-[(3S)-hex-1-en-3-yl]-N-(4-methoxyphenyl)acetamide
CID 11483456
(2S,3S)-3-(4-methoxyphenyl)-2-methyl-1,4-diphenylbutan-1-one
CID 139118862
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
N-benzyl-4-methoxy-N-(trifluoromethyl)aniline
CID 15363788
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide (CID 59051451) is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide is COc1ccc([C@@H]([C@@H](Cc2ccccc2)[N+](=O)[O-])N(C(=O)C(F)(F)F)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide?
The InChIKey is WTNKHRXHWPBUPW-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-34-20-12-8-18(9-13-20)23(22(30(32)33)16-17-6-4-3-5-7-17)29(24(31)25(26,27)28)19-10-14-21(35-2)15-11-19/h3-15,22-23H,16H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide?
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide has a molecular weight of 488.46 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide is sourced from PubChem (CID 59051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).