methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate

C32H28F2N4O4 — CID 11649883

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1
InChIInChI=1S/C32H28F2N4O4/c1-42-32(41)29-26(3-2-4-27(29)33)23-9-10-24(28(34)19-23)20-36-30(39)21-5-7-22(8-6-21)31(40)38-17-15-37(16-18-38)25-11-13-35-14-12-25/h2-14,19H,15-18,20H2,1H3,(H,36,39)
InChIKeyKVWXRNUATOWALQ-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.71
Rot. Bonds7

About methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11649883) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11649883
Molecular FormulaC32H28F2N4O4
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1
InChIInChI=1S/C32H28F2N4O4/c1-42-32(41)29-26(3-2-4-27(29)33)23-9-10-24(28(34)19-23)20-36-30(39)21-5-7-22(8-6-21)31(40)38-17-15-37(16-18-38)25-11-13-35-14-12-25/h2-14,19H,15-18,20H2,1H3,(H,36,39)
InChIKeyKVWXRNUATOWALQ-UHFFFAOYSA-N
XLogP4.71
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate (CID 11649883) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)N3CCN(c4ccncc4)CC3)cc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is KVWXRNUATOWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-42-32(41)29-26(3-2-4-27(29)33)23-9-10-24(28(34)19-23)20-36-30(39)21-5-7-22(8-6-21)31(40)38-17-15-37(16-18-38)25-11-13-35-14-12-25/h2-14,19H,15-18,20H2,1H3,(H,36,39).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 570.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11649883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).