N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide

C29H31F3N2O4S — CID 124952996

IUPACN-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H31F3N2O4S/c1-33(20-23-10-4-2-5-11-23)27(35)19-28(22-38-25-13-6-3-7-14-25)16-9-17-34(21-28)39(36,37)26-15-8-12-24(18-26)29(30,31)32/h2-8,10-15,18H,9,16-17,19-22H2,1H3/t28-/m0/s1
InChIKeyDSOJJHHNTLJATH-NDEPHWFRSA-N
MW560.64 g/mol
LogP5.60
Rot. Bonds9

About N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide

N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide (PubChem CID 124952996) has the molecular formula C29H31F3N2O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
PubChem CID124952996
Molecular FormulaC29H31F3N2O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC NameN-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H31F3N2O4S/c1-33(20-23-10-4-2-5-11-23)27(35)19-28(22-38-25-13-6-3-7-14-25)16-9-17-34(21-28)39(36,37)26-15-8-12-24(18-26)29(30,31)32/h2-8,10-15,18H,9,16-17,19-22H2,1H3/t28-/m0/s1
InChIKeyDSOJJHHNTLJATH-NDEPHWFRSA-N
XLogP5.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide (CID 124952996) is N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide is CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide?
The InChIKey is DSOJJHHNTLJATH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31F3N2O4S/c1-33(20-23-10-4-2-5-11-23)27(35)19-28(22-38-25-13-6-3-7-14-25)16-9-17-34(21-28)39(36,37)26-15-8-12-24(18-26)29(30,31)32/h2-8,10-15,18H,9,16-17,19-22H2,1H3/t28-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide?
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide has a molecular weight of 560.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 124952996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).