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

C26H25FN4O3 — CID 59610134

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)N1CCCC1=O
InChIInChI=1S/C26H25FN4O3/c1-16(31-14-2-3-24(31)32)25(33)29-21-11-6-18(7-12-21)26(34)30-23-15-19(8-13-22(23)28)17-4-9-20(27)10-5-17/h4-13,15-16H,2-3,14,28H2,1H3,(H,29,33)(H,30,34)/t16-/m1/s1
InChIKeyPWIJDIIZOJFBOY-MRXNPFEDSA-N
MW460.51 g/mol
LogP4.28
Rot. Bonds6

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

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide (PubChem CID 59610134) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
PubChem CID59610134
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide
SMILESC[C@H](C(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)N1CCCC1=O
InChIInChI=1S/C26H25FN4O3/c1-16(31-14-2-3-24(31)32)25(33)29-21-11-6-18(7-12-21)26(34)30-23-15-19(8-13-22(23)28)17-4-9-20(27)10-5-17/h4-13,15-16H,2-3,14,28H2,1H3,(H,29,33)(H,30,34)/t16-/m1/s1
InChIKeyPWIJDIIZOJFBOY-MRXNPFEDSA-N
XLogP4.28
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.28
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-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide (CID 59610134) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide is C[C@H](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-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
The InChIKey is PWIJDIIZOJFBOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-16(31-14-2-3-24(31)32)25(33)29-21-11-6-18(7-12-21)26(34)30-23-15-19(8-13-22(23)28)17-4-9-20(27)10-5-17/h4-13,15-16H,2-3,14,28H2,1H3,(H,29,33)(H,30,34)/t16-/m1/s1.
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide has a molecular weight of 460.51 g/mol, XLogP of 4.28, 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-[[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 59610134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).