N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C19H16F3N3O5 — CID 55741479

IUPACN-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16F3N3O5/c20-19(21,22)10-30-14-6-7-16(25(28)29)15(9-14)18(27)24-13-3-1-2-12(8-13)23-17(26)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,23,26)(H,24,27)
InChIKeyNACGSYVFWNMTDF-UHFFFAOYSA-N
MW423.35 g/mol
LogP4.14
Rot. Bonds7

About N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55741479) has the molecular formula C19H16F3N3O5 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55741479
Molecular FormulaC19H16F3N3O5
Molecular Weight423.35 g/mol
Exact Mass423.10
IUPAC NameN-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16F3N3O5/c20-19(21,22)10-30-14-6-7-16(25(28)29)15(9-14)18(27)24-13-3-1-2-12(8-13)23-17(26)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,23,26)(H,24,27)
InChIKeyNACGSYVFWNMTDF-UHFFFAOYSA-N
XLogP4.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
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'}

Analyze N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
2,2,2-trifluoroethyl N-[3-(cyclopropanecarbonylamino)phenyl]carbamate
CID 65169104
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 119461243
[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
CID 55748340
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55741479) is N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is NACGSYVFWNMTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5/c20-19(21,22)10-30-14-6-7-16(25(28)29)15(9-14)18(27)24-13-3-1-2-12(8-13)23-17(26)11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 423.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55741479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).