2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

C22H26F2N2O4S — CID 137462199

IUPAC2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-31(28,29)25-19-11-6-12-26(22(27)30-15-21(23)24)20(19)14-16-7-5-10-18(13-16)17-8-3-2-4-9-17/h2-5,7-10,13,19-21,25H,6,11-12,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyQQMJRXPUVUQOHL-PMACEKPBSA-N
MW452.52 g/mol
LogP3.68
Rot. Bonds7

About 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 137462199) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
PubChem CID137462199
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-31(28,29)25-19-11-6-12-26(22(27)30-15-21(23)24)20(19)14-16-7-5-10-18(13-16)17-8-3-2-4-9-17/h2-5,7-10,13,19-21,25H,6,11-12,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyQQMJRXPUVUQOHL-PMACEKPBSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
2,2,2-trifluoroethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461560
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
cyclohexyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460644
oxolan-2-ylmethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461161
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (CID 137462199) is 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is CS(=O)(=O)N[C@H]1CCCN(C(=O)OCC(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is QQMJRXPUVUQOHL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-31(28,29)25-19-11-6-12-26(22(27)30-15-21(23)24)20(19)14-16-7-5-10-18(13-16)17-8-3-2-4-9-17/h2-5,7-10,13,19-21,25H,6,11-12,14-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137462199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).