2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid

C19H18FN3O5 — CID 122110139

IUPAC2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H18FN3O5/c20-15-11-14(5-3-12(15)10-18(24)25)21-19(26)13-4-6-16(17(9-13)23(27)28)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2,(H,21,26)(H,24,25)
InChIKeyDUCWJSSDFUZQDI-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.21
Rot. Bonds6

About 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid

2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid (PubChem CID 122110139) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
PubChem CID122110139
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C19H18FN3O5/c20-15-11-14(5-3-12(15)10-18(24)25)21-19(26)13-4-6-16(17(9-13)23(27)28)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2,(H,21,26)(H,24,25)
InChIKeyDUCWJSSDFUZQDI-UHFFFAOYSA-N
XLogP3.21
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.21
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-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid (CID 122110139) is 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid?
The InChIKey is DUCWJSSDFUZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c20-15-11-14(5-3-12(15)10-18(24)25)21-19(26)13-4-6-16(17(9-13)23(27)28)22-7-1-2-8-22/h3-6,9,11H,1-2,7-8,10H2,(H,21,26)(H,24,25).
What are the key properties of 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid?
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid has a molecular weight of 387.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 122110139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).