methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C22H26F2N2O4S — CID 137460814

IUPACmethyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-30-22(27)26-12-4-7-19(25-31(2,28)29)20(26)14-15-5-3-6-18(13-15)16-8-10-17(11-9-16)21(23)24/h3,5-6,8-11,13,19-21,25H,4,7,12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyDVERSKBGXMTVQO-PMACEKPBSA-N
MW452.52 g/mol
LogP3.98
Rot. Bonds6

About methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 137460814) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID137460814
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Namemethyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C22H26F2N2O4S/c1-30-22(27)26-12-4-7-19(25-31(2,28)29)20(26)14-15-5-3-6-18(13-15)16-8-10-17(11-9-16)21(23)24/h3,5-6,8-11,13,19-21,25H,4,7,12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyDVERSKBGXMTVQO-PMACEKPBSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate with MolForge

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Related Compounds

Methyl 4-({[4-(trifluoromethyl)phenyl]methanesulfonamido}methyl)piperidine-1-carboxylate
CID 71786831
N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
CID 91121957
N-[(1R)-1-[4-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 117752974
1,1,1-Trifluoropropan-2-yl 4-[[3-[4-(methanesulfonamido)cyclohexyl]-2-methyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 132154915
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[4-(methanesulfonamido)cyclohexyl]-2-methyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 132158643
methyl (2R,3R)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460570
methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460573
Methyl 2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460575
methyl (2R,3R)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460812
Methyl 2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460815
(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 137460824
methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 137460828

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 137460814) is methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccc(C(F)F)cc2)c1.
What is the InChIKey of methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is DVERSKBGXMTVQO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-30-22(27)26-12-4-7-19(25-31(2,28)29)20(26)14-15-5-3-6-18(13-15)16-8-10-17(11-9-16)21(23)24/h3,5-6,8-11,13,19-21,25H,4,7,12,14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 452.52 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 (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 137460814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).