methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate

C21H22F2N2O3 — CID 134584224

IUPACmethyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC(F)(F)CC2)c2ccccc2)cc1
InChIInChI=1S/C21H22F2N2O3/c1-28-19(26)17-9-7-16(8-10-17)15-25(18-5-3-2-4-6-18)20(27)24-13-11-21(22,23)12-14-24/h2-10H,11-15H2,1H3
InChIKeyBODMCHGJLBYVDW-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.33
Rot. Bonds4

About methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate

methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate (PubChem CID 134584224) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
PubChem CID134584224
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Namemethyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC(F)(F)CC2)c2ccccc2)cc1
InChIInChI=1S/C21H22F2N2O3/c1-28-19(26)17-9-7-16(8-10-17)15-25(18-5-3-2-4-6-18)20(27)24-13-11-21(22,23)12-14-24/h2-10H,11-15H2,1H3
InChIKeyBODMCHGJLBYVDW-UHFFFAOYSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate (CID 134584224) is methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCC(F)(F)CC2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate?
The InChIKey is BODMCHGJLBYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-28-19(26)17-9-7-16(8-10-17)15-25(18-5-3-2-4-6-18)20(27)24-13-11-21(22,23)12-14-24/h2-10H,11-15H2,1H3.
What are the key properties of methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate?
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate has a molecular weight of 388.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate is sourced from PubChem (CID 134584224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).