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

C34H27FN4O4 — CID 71505697

IUPACbenzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C34H27FN4O4/c35-30-20-37-15-14-31(30)39-33(41)25-12-13-27(19-36)29(18-25)23-8-4-9-24(16-23)32(40)38-28-11-5-10-26(17-28)34(42)43-21-22-6-2-1-3-7-22/h1-18,20H,19,21,36H2,(H,38,40)(H,37,39,41)
InChIKeyJFYDYRXOCUPSBB-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.21
Rot. Bonds9

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

benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (PubChem CID 71505697) has the molecular formula C34H27FN4O4 and a molecular weight of 574.61 g/mol. Its IUPAC name is benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
PubChem CID71505697
Molecular FormulaC34H27FN4O4
Molecular Weight574.61 g/mol
Exact Mass574.20
IUPAC Namebenzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C34H27FN4O4/c35-30-20-37-15-14-31(30)39-33(41)25-12-13-27(19-36)29(18-25)23-8-4-9-24(16-23)32(40)38-28-11-5-10-26(17-28)34(42)43-21-22-6-2-1-3-7-22/h1-18,20H,19,21,36H2,(H,38,40)(H,37,39,41)
InChIKeyJFYDYRXOCUPSBB-UHFFFAOYSA-N
XLogP6.21
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The IUPAC name of benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate (CID 71505697) is benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The InChIKey is JFYDYRXOCUPSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O4/c35-30-20-37-15-14-31(30)39-33(41)25-12-13-27(19-36)29(18-25)23-8-4-9-24(16-23)32(40)38-28-11-5-10-26(17-28)34(42)43-21-22-6-2-1-3-7-22/h1-18,20H,19,21,36H2,(H,38,40)(H,37,39,41).
What are the key properties of benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate has a molecular weight of 574.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 71505697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).