1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C15H18F3N3O3 — CID 47070656

IUPAC1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)10-19-14(22)13-2-1-8-20(13)9-7-11-3-5-12(6-4-11)21(23)24/h3-6,13H,1-2,7-10H2,(H,19,22)
InChIKeyIQISRMBLLQNYHH-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.28
Rot. Bonds6

About 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 47070656) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID47070656
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)10-19-14(22)13-2-1-8-20(13)9-7-11-3-5-12(6-4-11)21(23)24/h3-6,13H,1-2,7-10H2,(H,19,22)
InChIKeyIQISRMBLLQNYHH-UHFFFAOYSA-N
XLogP2.28
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.28
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

1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95625612
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588940
methyl 3-[4-[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158408
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070650
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43065729
(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588954
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 47070656) is 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is IQISRMBLLQNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)10-19-14(22)13-2-1-8-20(13)9-7-11-3-5-12(6-4-11)21(23)24/h3-6,13H,1-2,7-10H2,(H,19,22).
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 345.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47070656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).