methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate

C21H22F2N2O3 — CID 5303629

IUPACmethyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H22F2N2O3/c1-13-8-10-25(11-9-13)18-7-6-14(21(27)28-2)12-17(18)24-20(26)19-15(22)4-3-5-16(19)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)
InChIKeyJMISREMQNCRIFF-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate

methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate (PubChem CID 5303629) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
PubChem CID5303629
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Namemethyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)CC2)c(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C21H22F2N2O3/c1-13-8-10-25(11-9-13)18-7-6-14(21(27)28-2)12-17(18)24-20(26)19-15(22)4-3-5-16(19)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)
InChIKeyJMISREMQNCRIFF-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate (CID 5303629) is methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C)CC2)c(NC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is JMISREMQNCRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-13-8-10-25(11-9-13)18-7-6-14(21(27)28-2)12-17(18)24-20(26)19-15(22)4-3-5-16(19)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate?
methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 388.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 5303629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).