N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

C23H26F4N2O3S — CID 53469852

IUPACN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIInChI=1S/C23H26F4N2O3S/c1-28(22(30)13-16-5-9-19(10-6-16)33(2,31)32)21-11-12-29(15-20(21)24)14-17-3-7-18(8-4-17)23(25,26)27/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyFUJXWKOVWJJEIM-LEWJYISDSA-N
MW486.53 g/mol
LogP3.72
Rot. Bonds6

About N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 53469852) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID53469852
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC NameN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIInChI=1S/C23H26F4N2O3S/c1-28(22(30)13-16-5-9-19(10-6-16)33(2,31)32)21-11-12-29(15-20(21)24)14-17-3-7-18(8-4-17)23(25,26)27/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyFUJXWKOVWJJEIM-LEWJYISDSA-N
XLogP3.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-5672
CID 16007088
Imrecoxib
CID 11682175
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-ethyl-N-[1-[3-(4-methylpiperazin-1-yl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011719
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
N-((1S)-3-(4-(N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590681
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide (CID 53469852) is N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is FUJXWKOVWJJEIM-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-28(22(30)13-16-5-9-19(10-6-16)33(2,31)32)21-11-12-29(15-20(21)24)14-17-3-7-18(8-4-17)23(25,26)27/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide?
N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 53469852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).