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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Related Compounds

methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162264719
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713

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).