methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate

C31H29FN4O3 — CID 56670259

IUPACmethyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C31H29FN4O3/c1-39-31(38)29(22-8-3-2-4-9-22)36-18-16-35(17-19-36)28-14-13-24(20-27(28)32)34-30(37)26-12-6-5-11-25(26)23-10-7-15-33-21-23/h2-15,20-21,29H,16-19H2,1H3,(H,34,37)
InChIKeyJNKOCTXMXWYQPC-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.18
Rot. Bonds7

About methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 56670259) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID56670259
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Namemethyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C31H29FN4O3/c1-39-31(38)29(22-8-3-2-4-9-22)36-18-16-35(17-19-36)28-14-13-24(20-27(28)32)34-30(37)26-12-6-5-11-25(26)23-10-7-15-33-21-23/h2-15,20-21,29H,16-19H2,1H3,(H,34,37)
InChIKeyJNKOCTXMXWYQPC-UHFFFAOYSA-N
XLogP5.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 56670259) is methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.
What is the InChIKey of methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is JNKOCTXMXWYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-39-31(38)29(22-8-3-2-4-9-22)36-18-16-35(17-19-36)28-14-13-24(20-27(28)32)34-30(37)26-12-6-5-11-25(26)23-10-7-15-33-21-23/h2-15,20-21,29H,16-19H2,1H3,(H,34,37).
What are the key properties of methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 524.60 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-fluoro-4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 56670259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).