N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide

C19H19F3N4O3 — CID 24615037

IUPACN-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)13-3-8-17(25-9-1-2-10-25)16(11-13)23-12-18(27)24-14-4-6-15(7-5-14)26(28)29/h3-8,11,23H,1-2,9-10,12H2,(H,24,27)
InChIKeyMALCUMNNFDVNFR-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.26
Rot. Bonds6

About N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide

N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide (PubChem CID 24615037) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
PubChem CID24615037
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC NameN-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)13-3-8-17(25-9-1-2-10-25)16(11-13)23-12-18(27)24-14-4-6-15(7-5-14)26(28)29/h3-8,11,23H,1-2,9-10,12H2,(H,24,27)
InChIKeyMALCUMNNFDVNFR-UHFFFAOYSA-N
XLogP4.26
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.26
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'}

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Related Compounds

N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
N-(5-fluoro-2-methylphenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 24615057
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5164774
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
2-(4-acetamidophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16561278
N-(2,4-dimethoxyphenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 24615039
N-[3,5-bis(trifluoromethyl)phenyl]-2-[5-(diethylsulfamoyl)-2-piperidin-1-ylanilino]acetamide
CID 4839004
2-(4-chloro-2-fluoroanilino)-N-(4-nitrophenyl)acetamide
CID 9099675
N-(1-acetylpiperidin-4-yl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 78821218
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide (CID 24615037) is N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide is O=C(CNc1cc(C(F)(F)F)ccc1N1CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide?
The InChIKey is MALCUMNNFDVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)13-3-8-17(25-9-1-2-10-25)16(11-13)23-12-18(27)24-14-4-6-15(7-5-14)26(28)29/h3-8,11,23H,1-2,9-10,12H2,(H,24,27).
What are the key properties of N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide?
N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide has a molecular weight of 408.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 24615037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).