N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

C20H20F3N3O4S — CID 58065368

IUPACN-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1cccnc1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)30-17-3-5-18(6-4-17)31(28,29)26-10-7-15(8-11-26)12-19(27)25-14-16-2-1-9-24-13-16/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,27)
InChIKeyOOMQKUHGQYWIJP-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.01
Rot. Bonds6

About N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 58065368) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID58065368
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameN-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1cccnc1
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)30-17-3-5-18(6-4-17)31(28,29)26-10-7-15(8-11-26)12-19(27)25-14-16-2-1-9-24-13-16/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,27)
InChIKeyOOMQKUHGQYWIJP-UHFFFAOYSA-N
XLogP3.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
N'-(pyridin-3-ylmethyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126689
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 50767959
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
2-chloro-N-(pyridin-3-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387547
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
CID 55590542
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
8-pyridin-3-ylsulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577912
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 58065368) is N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is O=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1cccnc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is OOMQKUHGQYWIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c21-20(22,23)30-17-3-5-18(6-4-17)31(28,29)26-10-7-15(8-11-26)12-19(27)25-14-16-2-1-9-24-13-16/h1-6,9,12-13H,7-8,10-11,14H2,(H,25,27).
What are the key properties of N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 455.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 58065368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).