butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate

C31H29FN4O4 — CID 118737328

IUPACbutyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C31H29FN4O4/c1-2-3-14-40-31(39)23-8-5-9-25(16-23)35-29(37)21-7-4-6-20(15-21)26-17-22(10-11-24(26)18-33)30(38)36-28-12-13-34-19-27(28)32/h4-13,15-17,19H,2-3,14,18,33H2,1H3,(H,35,37)(H,34,36,38)
InChIKeyQPKXNVVTKFCAMU-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.81
Rot. Bonds10

About butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate

butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (PubChem CID 118737328) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
PubChem CID118737328
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Namebutyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIInChI=1S/C31H29FN4O4/c1-2-3-14-40-31(39)23-8-5-9-25(16-23)35-29(37)21-7-4-6-20(15-21)26-17-22(10-11-24(26)18-33)30(38)36-28-12-13-34-19-27(28)32/h4-13,15-17,19H,2-3,14,18,33H2,1H3,(H,35,37)(H,34,36,38)
InChIKeyQPKXNVVTKFCAMU-UHFFFAOYSA-N
XLogP5.81
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The IUPAC name of butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (CID 118737328) is butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The canonical SMILES for butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1.
What is the InChIKey of butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The InChIKey is QPKXNVVTKFCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-2-3-14-40-31(39)23-8-5-9-25(16-23)35-29(37)21-7-4-6-20(15-21)26-17-22(10-11-24(26)18-33)30(38)36-28-12-13-34-19-27(28)32/h4-13,15-17,19H,2-3,14,18,33H2,1H3,(H,35,37)(H,34,36,38).
What are the key properties of butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate has a molecular weight of 540.60 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 118737328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).