3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C14H16F3N3O4 — CID 86797461

IUPAC3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N3O4/c1-8(21)9-4-5-19(7-9)13(22)18-10-2-3-12(20(23)24)11(6-10)14(15,16)17/h2-3,6,8-9,21H,4-5,7H2,1H3,(H,18,22)
InChIKeyHGMYOTCVFARSPI-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.85
Rot. Bonds3

About 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 86797461) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID86797461
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N3O4/c1-8(21)9-4-5-19(7-9)13(22)18-10-2-3-12(20(23)24)11(6-10)14(15,16)17/h2-3,6,8-9,21H,4-5,7H2,1H3,(H,18,22)
InChIKeyHGMYOTCVFARSPI-UHFFFAOYSA-N
XLogP2.85
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 99714139
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 86797461) is 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is HGMYOTCVFARSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-8(21)9-4-5-19(7-9)13(22)18-10-2-3-12(20(23)24)11(6-10)14(15,16)17/h2-3,6,8-9,21H,4-5,7H2,1H3,(H,18,22).
What are the key properties of 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 347.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86797461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).