methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate

C20H20F2N2O3 — CID 24793090

IUPACmethyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C20H20F2N2O3/c1-27-20(26)14-6-4-13(5-7-14)19(25)24-10-2-3-16(12-24)23-15-8-9-17(21)18(22)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3
InChIKeyVSTNJCRAUXZSNE-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.47
Rot. Bonds4

About methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate

methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate (PubChem CID 24793090) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
PubChem CID24793090
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C20H20F2N2O3/c1-27-20(26)14-6-4-13(5-7-14)19(25)24-10-2-3-16(12-24)23-15-8-9-17(21)18(22)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3
InChIKeyVSTNJCRAUXZSNE-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 95728291
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 42292653
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
N-[4-[(3R)-3-(3-fluoroanilino)piperidine-1-carbonyl]phenyl]acetamide
CID 25380229
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95725142
N-(3,4-difluorophenyl)-4-(3-methylpiperidine-1-carbonyl)benzamide
CID 109049038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate (CID 24793090) is methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate?
The InChIKey is VSTNJCRAUXZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-27-20(26)14-6-4-13(5-7-14)19(25)24-10-2-3-16(12-24)23-15-8-9-17(21)18(22)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3.
What are the key properties of methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate?
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate has a molecular weight of 374.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 24793090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).