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

C25H20F6N2O4 — CID 59051992

IUPAC2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](c2ccccc2)[C@@H](Cc2ccccc2C(F)(F)F)[N+](=O)[O-])cc1
InChIInChI=1S/C25H20F6N2O4/c1-37-19-13-11-18(12-14-19)32(23(34)25(29,30)31)22(16-7-3-2-4-8-16)21(33(35)36)15-17-9-5-6-10-20(17)24(26,27)28/h2-14,21-22H,15H2,1H3/t21-,22+/m1/s1
InChIKeyFSAHJTZWQQRGSB-YADHBBJMSA-N
MW526.43 g/mol
LogP6.24
Rot. Bonds8

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

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 59051992) has the molecular formula C25H20F6N2O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID59051992
Molecular FormulaC25H20F6N2O4
Molecular Weight526.43 g/mol
Exact Mass526.13
IUPAC Name2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](c2ccccc2)[C@@H](Cc2ccccc2C(F)(F)F)[N+](=O)[O-])cc1
InChIInChI=1S/C25H20F6N2O4/c1-37-19-13-11-18(12-14-19)32(23(34)25(29,30)31)22(16-7-3-2-4-8-16)21(33(35)36)15-17-9-5-6-10-20(17)24(26,27)28/h2-14,21-22H,15H2,1H3/t21-,22+/m1/s1
InChIKeyFSAHJTZWQQRGSB-YADHBBJMSA-N
XLogP6.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide (CID 59051992) is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide is COc1ccc(N(C(=O)C(F)(F)F)[C@@H](c2ccccc2)[C@@H](Cc2ccccc2C(F)(F)F)[N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is FSAHJTZWQQRGSB-YADHBBJMSA-N. The full InChI is InChI=1S/C25H20F6N2O4/c1-37-19-13-11-18(12-14-19)32(23(34)25(29,30)31)22(16-7-3-2-4-8-16)21(33(35)36)15-17-9-5-6-10-20(17)24(26,27)28/h2-14,21-22H,15H2,1H3/t21-,22+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide?
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 526.43 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 59051992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).