N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide

C27H27FN4O3 — CID 59610135

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
SMILESCC(C)(C(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)N1CCCC1=O
InChIInChI=1S/C27H27FN4O3/c1-27(2,32-15-3-4-24(32)33)26(35)30-21-12-7-18(8-13-21)25(34)31-23-16-19(9-14-22(23)29)17-5-10-20(28)11-6-17/h5-14,16H,3-4,15,29H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBGNRQAJKJNJSTB-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.67
Rot. Bonds6

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide (PubChem CID 59610135) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
PubChem CID59610135
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
SMILESCC(C)(C(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)N1CCCC1=O
InChIInChI=1S/C27H27FN4O3/c1-27(2,32-15-3-4-24(32)33)26(35)30-21-12-7-18(8-13-21)25(34)31-23-16-19(9-14-22(23)29)17-5-10-20(28)11-6-17/h5-14,16H,3-4,15,29H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBGNRQAJKJNJSTB-UHFFFAOYSA-N
XLogP4.67
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide (CID 59610135) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide is CC(C)(C(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)N1CCCC1=O.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The InChIKey is BGNRQAJKJNJSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-27(2,32-15-3-4-24(32)33)26(35)30-21-12-7-18(8-13-21)25(34)31-23-16-19(9-14-22(23)29)17-5-10-20(28)11-6-17/h5-14,16H,3-4,15,29H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide has a molecular weight of 474.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[2-methyl-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 59610135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).