methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate

C21H22F2N2O4 — CID 60605734

IUPACmethyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C21H22F2N2O4/c1-28-20(27)14-10-12-25(13-11-14)19(26)17-4-2-3-5-18(17)24-15-6-8-16(9-7-15)29-21(22)23/h2-9,14,21,24H,10-13H2,1H3
InChIKeySBRFNHYNJYMUFO-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.06
Rot. Bonds6

About methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate

methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate (PubChem CID 60605734) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate
PubChem CID60605734
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Namemethyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C21H22F2N2O4/c1-28-20(27)14-10-12-25(13-11-14)19(26)17-4-2-3-5-18(17)24-15-6-8-16(9-7-15)29-21(22)23/h2-9,14,21,24H,10-13H2,1H3
InChIKeySBRFNHYNJYMUFO-UHFFFAOYSA-N
XLogP4.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(difluoromethoxy)anilino]benzoyl]-N-phenylpiperidine-4-carboxamide
CID 55397745
(4-aminopiperidin-1-yl)-[2-[4-(difluoromethoxy)anilino]phenyl]methanone;hydrochloride
CID 119373495
1-[4-[2-[4-(difluoromethoxy)anilino]benzoyl]piperazin-1-yl]ethanone
CID 51210779
[2-[4-(difluoromethoxy)anilino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 134008336
[2-[4-(difluoromethoxy)anilino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488520
[2-[4-(difluoromethoxy)anilino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
CID 56532436
[2-[4-(difluoromethoxy)anilino]phenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55396603
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
(3R)-1-[2-(4-methoxyanilino)benzoyl]pyrrolidine-3-carboxylic acid
CID 124688795
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyanilino)phenyl]methanone;hydrochloride
CID 119517512
[2-[4-(difluoromethoxy)anilino]phenyl]-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95585620
(4-fluorophenyl)-[4-[2-(4-methoxyanilino)benzoyl]piperazin-1-yl]methanone
CID 46472653

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate (CID 60605734) is methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccccc2Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate?
The InChIKey is SBRFNHYNJYMUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-28-20(27)14-10-12-25(13-11-14)19(26)17-4-2-3-5-18(17)24-15-6-8-16(9-7-15)29-21(22)23/h2-9,14,21,24H,10-13H2,1H3.
What are the key properties of methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate?
methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(difluoromethoxy)anilino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 60605734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).