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

C26H27FN4O3 — CID 140894341

IUPACmethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C26H27FN4O3/c1-29-12-14-30(15-13-29)26(33)31(18-22-6-5-20(16-24(22)27)25(32)34-2)23-9-7-19(8-10-23)21-4-3-11-28-17-21/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyTUXXSSPNYNXCJU-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.05
Rot. Bonds5

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

methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate (PubChem CID 140894341) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate
PubChem CID140894341
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Namemethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1
InChIInChI=1S/C26H27FN4O3/c1-29-12-14-30(15-13-29)26(33)31(18-22-6-5-20(16-24(22)27)25(32)34-2)23-9-7-19(8-10-23)21-4-3-11-28-17-21/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyTUXXSSPNYNXCJU-UHFFFAOYSA-N
XLogP4.05
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate (CID 140894341) is methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3cccnc3)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate?
The InChIKey is TUXXSSPNYNXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-29-12-14-30(15-13-29)26(33)31(18-22-6-5-20(16-24(22)27)25(32)34-2)23-9-7-19(8-10-23)21-4-3-11-28-17-21/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate?
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylanilino)methyl]benzoate is sourced from PubChem (CID 140894341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).