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

C18H16F3N3O3 — CID 3761996

IUPAC3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-1-2-6-14(13)22-17(25)12-7-8-15(16(11-12)24(26)27)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10H2,(H,22,25)
InChIKeyADYHUUDCKBDVOI-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.47
Rot. Bonds4

About 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide

3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 3761996) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID3761996
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-1-2-6-14(13)22-17(25)12-7-8-15(16(11-12)24(26)27)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10H2,(H,22,25)
InChIKeyADYHUUDCKBDVOI-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

N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782409
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide (CID 3761996) is 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ADYHUUDCKBDVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)13-5-1-2-6-14(13)22-17(25)12-7-8-15(16(11-12)24(26)27)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10H2,(H,22,25).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide?
3-nitro-4-pyrrolidin-1-yl-N-[2-(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 3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 3761996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).