methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate

C26H26FN3O3 — CID 158244591

IUPACmethyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C26H26FN3O3/c1-33-25(31)20-7-8-22(24(27)16-20)18-30(26(32)29-14-3-2-4-15-29)23-11-9-19(10-12-23)21-6-5-13-28-17-21/h5-13,16-17H,2-4,14-15,18H2,1H3
InChIKeyBKMWBVJVOGAOIS-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.29
Rot. Bonds5

About methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate

methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate (PubChem CID 158244591) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate
PubChem CID158244591
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Namemethyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C26H26FN3O3/c1-33-25(31)20-7-8-22(24(27)16-20)18-30(26(32)29-14-3-2-4-15-29)23-11-9-19(10-12-23)21-6-5-13-28-17-21/h5-13,16-17H,2-4,14-15,18H2,1H3
InChIKeyBKMWBVJVOGAOIS-UHFFFAOYSA-N
XLogP5.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate (CID 158244591) is methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3cccnc3)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate?
The InChIKey is BKMWBVJVOGAOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-33-25(31)20-7-8-22(24(27)16-20)18-30(26(32)29-14-3-2-4-15-29)23-11-9-19(10-12-23)21-6-5-13-28-17-21/h5-13,16-17H,2-4,14-15,18H2,1H3.
What are the key properties of methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate?
methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[N-(piperidine-1-carbonyl)-4-pyridin-3-ylanilino]methyl]benzoate is sourced from PubChem (CID 158244591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).