methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate

C24H28F2N2O4 — CID 122530130

IUPACmethyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CCN2CCOc2ccccc2)cc1
InChIInChI=1S/C24H28F2N2O4/c1-17(18-8-10-19(11-9-18)23(30)31-2)27-22(29)21-16-24(25,26)12-13-28(21)14-15-32-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3,(H,27,29)/t17-,21+/m0/s1
InChIKeyDTSUEWPNKFJJON-LAUBAEHRSA-N
MW446.49 g/mol
LogP3.83
Rot. Bonds8

About methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 122530130) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID122530130
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Namemethyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CCN2CCOc2ccccc2)cc1
InChIInChI=1S/C24H28F2N2O4/c1-17(18-8-10-19(11-9-18)23(30)31-2)27-22(29)21-16-24(25,26)12-13-28(21)14-15-32-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3,(H,27,29)/t17-,21+/m0/s1
InChIKeyDTSUEWPNKFJJON-LAUBAEHRSA-N
XLogP3.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 174801398
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
(2R)-4,4-difluoro-1-[2-(4-fluorophenoxy)ethyl]-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 130458710
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125
methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
CID 174186428
tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 71187444

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate (CID 122530130) is methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)[C@H]2CC(F)(F)CCN2CCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is DTSUEWPNKFJJON-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-17(18-8-10-19(11-9-18)23(30)31-2)27-22(29)21-16-24(25,26)12-13-28(21)14-15-32-20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3,(H,27,29)/t17-,21+/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 446.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 122530130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).