3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide

C21H22F3N3O5 — CID 55762496

IUPAC3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1ccc(C(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)NC(C)=O)cc1
InChIInChI=1S/C21H22F3N3O5/c1-14(28)25-18(15-7-9-17(32-2)10-8-15)11-20(29)26(13-21(22,23)24)12-16-5-3-4-6-19(16)27(30)31/h3-10,18H,11-13H2,1-2H3,(H,25,28)
InChIKeyOVQTTWZMKMLQNP-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.76
Rot. Bonds9

About 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide

3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 55762496) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID55762496
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1ccc(C(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)NC(C)=O)cc1
InChIInChI=1S/C21H22F3N3O5/c1-14(28)25-18(15-7-9-17(32-2)10-8-15)11-20(29)26(13-21(22,23)24)12-16-5-3-4-6-19(16)27(30)31/h3-10,18H,11-13H2,1-2H3,(H,25,28)
InChIKeyOVQTTWZMKMLQNP-UHFFFAOYSA-N
XLogP3.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 55762496) is 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide is COc1ccc(C(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OVQTTWZMKMLQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-14(28)25-18(15-7-9-17(32-2)10-8-15)11-20(29)26(13-21(22,23)24)12-16-5-3-4-6-19(16)27(30)31/h3-10,18H,11-13H2,1-2H3,(H,25,28).
What are the key properties of 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 453.42 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 55762496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).