methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate

C23H26F2N2O3 — CID 78024191

IUPACmethyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2CCCCN2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H26F2N2O3/c1-15(17-7-9-18(10-8-17)23(29)30-2)26-22(28)21-5-3-4-12-27(21)14-16-6-11-19(24)20(25)13-16/h6-11,13,15,21H,3-5,12,14H2,1-2H3,(H,26,28)
InChIKeySUGGRBDKZXLKJM-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.98
Rot. Bonds6

About methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 78024191) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID78024191
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namemethyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2CCCCN2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H26F2N2O3/c1-15(17-7-9-18(10-8-17)23(29)30-2)26-22(28)21-5-3-4-12-27(21)14-16-6-11-19(24)20(25)13-16/h6-11,13,15,21H,3-5,12,14H2,1-2H3,(H,26,28)
InChIKeySUGGRBDKZXLKJM-UHFFFAOYSA-N
XLogP3.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 78969714
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate (CID 78024191) is methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)C2CCCCN2Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is SUGGRBDKZXLKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-15(17-7-9-18(10-8-17)23(29)30-2)26-22(28)21-5-3-4-12-27(21)14-16-6-11-19(24)20(25)13-16/h6-11,13,15,21H,3-5,12,14H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 416.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 78024191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).