4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C18H16F3N3O3 — CID 1421990

IUPAC4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-8-16(23-9-1-2-10-23)15(11-13)22-17(25)12-3-6-14(7-4-12)24(26)27/h3-8,11H,1-2,9-10H2,(H,22,25)
InChIKeyODQBBPDYXYUIAO-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.47
Rot. Bonds4

About 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 1421990) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID1421990
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-8-16(23-9-1-2-10-23)15(11-13)22-17(25)12-3-6-14(7-4-12)24(26)27/h3-8,11H,1-2,9-10H2,(H,22,25)
InChIKeyODQBBPDYXYUIAO-UHFFFAOYSA-N
XLogP4.47
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.47
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-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 24615037
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
1-acetyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 52533407
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 1421990) is 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ODQBBPDYXYUIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-8-16(23-9-1-2-10-23)15(11-13)22-17(25)12-3-6-14(7-4-12)24(26)27/h3-8,11H,1-2,9-10H2,(H,22,25).
What are the key properties of 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 379.34 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1421990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).