4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C20H20F3N3O3 — CID 43065729

IUPAC4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)13-24-19(27)16-5-1-14(2-6-16)11-25(17-9-10-17)12-15-3-7-18(8-4-15)26(28)29/h1-8,17H,9-13H2,(H,24,27)
InChIKeyXMFPHQCEULKVSM-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.05
Rot. Bonds8

About 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 43065729) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID43065729
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)13-24-19(27)16-5-1-14(2-6-16)11-25(17-9-10-17)12-15-3-7-18(8-4-15)26(28)29/h1-8,17H,9-13H2,(H,24,27)
InChIKeyXMFPHQCEULKVSM-UHFFFAOYSA-N
XLogP4.05
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
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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Related Compounds

4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 36926756
4-[[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 36928145
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 9298690
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 38457345

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 43065729) is 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(CN(Cc2ccc([N+](=O)[O-])cc2)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is XMFPHQCEULKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)13-24-19(27)16-5-1-14(2-6-16)11-25(17-9-10-17)12-15-3-7-18(8-4-15)26(28)29/h1-8,17H,9-13H2,(H,24,27).
What are the key properties of 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 407.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 43065729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).